Molecule SMILES: CC(C)C1CN1CC=O
Rotational constants A, B, C (GHz): 2.38387, 1.08202, 0.81332
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1466.0957
Zero-point vibrational energy (Hartree): 0.191184
Internal energy at 0 K (Hartree): -404.328386
Internal energy at 298.15 K (Hartree): -404.317998
Enthalpy at 298.15 K (Hartree): -404.317054
Free energy at 298.15 K (Hartree): -404.364473
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -2038.7723484371
Atomization energy at 298.15 K (kcal/mol): -2051.8063378761
Atomization enthalpy at 298.15 K (kcal/mol): -2064.254233909
Atomization free energy at 298.15 K (kcal/mol): -1891.797817966