Molecule SMILES: CC(C)C(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.12422, 1.29384, 0.89542
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1370.7232
Zero-point vibrational energy (Hartree): 0.192245
Internal energy at 0 K (Hartree): -404.328635
Internal energy at 298.15 K (Hartree): -404.318333
Enthalpy at 298.15 K (Hartree): -404.317389
Free energy at 298.15 K (Hartree): -404.36473
Heat capacity at 298.15 K (cal/mol K): 37.288
Atomization energy at 0 K (kcal/mol): -2038.9285981781
Atomization energy at 298.15 K (kcal/mol): -2052.0165533911
Atomization enthalpy at 298.15 K (kcal/mol): -2064.464449424
Atomization free energy at 298.15 K (kcal/mol): -1891.9590877791