Molecule SMILES: CC1(CC1)N2CC(=O)C2
Rotational constants A, B, C (GHz): 3.65936, 1.05823, 0.94118
Dipole moment mu (Debye): 2.6379
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1295.6084
Zero-point vibrational energy (Hartree): 0.168974
Internal energy at 0 K (Hartree): -403.12254
Internal energy at 298.15 K (Hartree): -403.113645
Enthalpy at 298.15 K (Hartree): -403.112701
Free energy at 298.15 K (Hartree): -403.156225
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1909.9447507371
Atomization energy at 298.15 K (kcal/mol): -1922.1385056251
Atomization enthalpy at 298.15 K (kcal/mol): -1933.400409648
Atomization free energy at 298.15 K (kcal/mol): -1774.83390542