Molecule SMILES: CC(NC=O)C1CO1
Rotational constants A, B, C (GHz): 3.40963, 1.40959, 1.15424
Dipole moment mu (Debye): 2.4143
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1054.3497
Zero-point vibrational energy (Hartree): 0.141378
Internal energy at 0 K (Hartree): -401.004434
Internal energy at 298.15 K (Hartree): -400.995966
Enthalpy at 298.15 K (Hartree): -400.995021
Free energy at 298.15 K (Hartree): -401.038322
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1603.346990882
Atomization energy at 298.15 K (kcal/mol): -1613.141778863
Atomization enthalpy at 298.15 K (kcal/mol): -1622.624694871
Atomization free energy at 298.15 K (kcal/mol): -1490.605586397