Molecule SMILES: CC1(CC1C=O)N1CC1
Rotational constants A, B, C (GHz): 3.27196, 1.01757, 0.91874
Dipole moment mu (Debye): 3.9156
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1338.0709
Zero-point vibrational energy (Hartree): 0.16891
Internal energy at 0 K (Hartree): -403.111112
Internal energy at 298.15 K (Hartree): -403.101887
Enthalpy at 298.15 K (Hartree): -403.100943
Free energy at 298.15 K (Hartree): -403.145227
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1902.7735778851
Atomization energy at 298.15 K (kcal/mol): -1914.760254803
Atomization enthalpy at 298.15 K (kcal/mol): -1926.022158826
Atomization free energy at 298.15 K (kcal/mol): -1767.932561438