Molecule SMILES: CC1(C)N2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.23666, 1.83746, 1.55829
Dipole moment mu (Debye): 1.7633
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 993.4329
Zero-point vibrational energy (Hartree): 0.171499
Internal energy at 0 K (Hartree): -403.132846
Internal energy at 298.15 K (Hartree): -403.124486
Enthalpy at 298.15 K (Hartree): -403.123542
Free energy at 298.15 K (Hartree): -403.165472
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1916.411858491
Atomization energy at 298.15 K (kcal/mol): -1928.9413306941
Atomization enthalpy at 298.15 K (kcal/mol): -1940.203234717
Atomization free energy at 298.15 K (kcal/mol): -1780.6364811431