Molecule SMILES: CN1CC1(C)CC=O
Rotational constants A, B, C (GHz): 3.56323, 1.24523, 1.21513
Dipole moment mu (Debye): 3.0746
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1102.3985
Zero-point vibrational energy (Hartree): 0.162455
Internal energy at 0 K (Hartree): -365.043783
Internal energy at 298.15 K (Hartree): -365.034521
Enthalpy at 298.15 K (Hartree): -365.033576
Free energy at 298.15 K (Hartree): -365.078139
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1764.372075372
Atomization energy at 298.15 K (kcal/mol): -1775.446354204
Atomization enthalpy at 298.15 K (kcal/mol): -1786.115262222
Atomization free energy at 298.15 K (kcal/mol): -1638.809406999