Molecule SMILES: CC(C)CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.63918, 0.80368, 0.73489
Dipole moment mu (Debye): 4.5158
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1613.2582
Zero-point vibrational energy (Hartree): 0.181429
Internal energy at 0 K (Hartree): -420.451587
Internal energy at 298.15 K (Hartree): -420.441132
Enthalpy at 298.15 K (Hartree): -420.440188
Free energy at 298.15 K (Hartree): -420.48857
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -1967.4779134021
Atomization energy at 298.15 K (kcal/mol): -1979.580679485
Atomization enthalpy at 298.15 K (kcal/mol): -1991.435579513
Atomization free energy at 298.15 K (kcal/mol): -1827.4430049621