Molecule SMILES: CN1CC1(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.98468, 1.61451, 1.08246
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1193.1707
Zero-point vibrational energy (Hartree): 0.168355
Internal energy at 0 K (Hartree): -440.270681
Internal energy at 298.15 K (Hartree): -440.260658
Enthalpy at 298.15 K (Hartree): -440.259714
Free energy at 298.15 K (Hartree): -440.305601
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1866.2287087431
Atomization energy at 298.15 K (kcal/mol): -1877.71400597
Atomization enthalpy at 298.15 K (kcal/mol): -1888.975909993
Atomization free energy at 298.15 K (kcal/mol): -1731.636813369