Molecule SMILES: N=COCC1CN1C=O
Rotational constants A, B, C (GHz): 2.80746, 0.96625, 0.75827
Dipole moment mu (Debye): 3.273
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1447.5223
Zero-point vibrational energy (Hartree): 0.134666
Internal energy at 0 K (Hartree): -455.126173
Internal energy at 298.15 K (Hartree): -455.11695
Enthalpy at 298.15 K (Hartree): -455.116006
Free energy at 298.15 K (Hartree): -455.161829
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1627.287086741
Atomization energy at 298.15 K (kcal/mol): -1636.608105427
Atomization enthalpy at 298.15 K (kcal/mol): -1646.091021435
Atomization free energy at 298.15 K (kcal/mol): -1512.90537373