Molecule SMILES: CC(COC=N)NC=O
Rotational constants A, B, C (GHz): 3.43543, 0.74616, 0.68376
Dipole moment mu (Debye): 2.9808
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1660.8636
Zero-point vibrational energy (Hartree): 0.157744
Internal energy at 0 K (Hartree): -456.369232
Internal energy at 298.15 K (Hartree): -456.358827
Enthalpy at 298.15 K (Hartree): -456.357883
Free energy at 298.15 K (Hartree): -456.407205
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1779.4661768581
Atomization energy at 298.15 K (kcal/mol): -1789.8225853941
Atomization enthalpy at 298.15 K (kcal/mol): -1800.4914934121
Atomization free energy at 298.15 K (kcal/mol): -1653.1674404281