Molecule SMILES: CC1(C)C2CC(C=O)N12
Rotational constants A, B, C (GHz): 2.51956, 1.50611, 1.20465
Dipole moment mu (Debye): 3.1058
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1118.0767
Zero-point vibrational energy (Hartree): 0.168975
Internal energy at 0 K (Hartree): -403.111783
Internal energy at 298.15 K (Hartree): -403.102761
Enthalpy at 298.15 K (Hartree): -403.101816
Free energy at 298.15 K (Hartree): -403.145095
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1903.1946364241
Atomization energy at 298.15 K (kcal/mol): -1915.3086976691
Atomization enthalpy at 298.15 K (kcal/mol): -1926.569974183
Atomization free energy at 298.15 K (kcal/mol): -1767.8497302501