Molecule SMILES: CC(C)N=CN(C)C=O
Rotational constants A, B, C (GHz): 4.18676, 0.65871, 0.65181
Dipole moment mu (Debye): 2.6102
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1827.0253
Zero-point vibrational energy (Hartree): 0.180287
Internal energy at 0 K (Hartree): -420.448873
Internal energy at 298.15 K (Hartree): -420.438167
Enthalpy at 298.15 K (Hartree): -420.437223
Free energy at 298.15 K (Hartree): -420.485269
Heat capacity at 298.15 K (cal/mol K): 37.592
Atomization energy at 0 K (kcal/mol): -1965.774853976
Atomization energy at 298.15 K (kcal/mol): -1977.7201153001
Atomization enthalpy at 298.15 K (kcal/mol): -1989.575015328
Atomization free energy at 298.15 K (kcal/mol): -1825.371597753