Molecule SMILES: CC1C(C)N1CC=O
Rotational constants A, B, C (GHz): 3.44055, 1.2285, 1.08672
Dipole moment mu (Debye): 3.1025
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1159.5052
Zero-point vibrational energy (Hartree): 0.162561
Internal energy at 0 K (Hartree): -365.040292
Internal energy at 298.15 K (Hartree): -365.030927
Enthalpy at 298.15 K (Hartree): -365.029983
Free energy at 298.15 K (Hartree): -365.075094
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1762.181441453
Atomization energy at 298.15 K (kcal/mol): -1773.1910868581
Atomization enthalpy at 298.15 K (kcal/mol): -1783.860622385
Atomization free energy at 298.15 K (kcal/mol): -1636.898642094