Molecule SMILES: N=C1NC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.35807, 1.49531, 1.00904
Dipole moment mu (Debye): 2.5096
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1125.8834
Zero-point vibrational energy (Hartree): 0.113268
Internal energy at 0 K (Hartree): -454.013361
Internal energy at 298.15 K (Hartree): -454.005439
Enthalpy at 298.15 K (Hartree): -454.004495
Free energy at 298.15 K (Hartree): -454.046761
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1556.839161347
Atomization energy at 298.15 K (kcal/mol): -1565.199463754
Atomization enthalpy at 298.15 K (kcal/mol): -1573.496387752
Atomization free energy at 298.15 K (kcal/mol): -1454.412749804