Molecule SMILES: CC1(CN1)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.62245, 1.30818, 1.16021
Dipole moment mu (Debye): 3.295
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1164.0906
Zero-point vibrational energy (Hartree): 0.169512
Internal energy at 0 K (Hartree): -403.125453
Internal energy at 298.15 K (Hartree): -403.116222
Enthalpy at 298.15 K (Hartree): -403.115278
Free energy at 298.15 K (Hartree): -403.159428
Heat capacity at 298.15 K (cal/mol K): 34.706
Atomization energy at 0 K (kcal/mol): -1911.772684454
Atomization energy at 298.15 K (kcal/mol): -1923.7555963181
Atomization enthalpy at 298.15 K (kcal/mol): -1935.017500341
Atomization free energy at 298.15 K (kcal/mol): -1776.843816747