Molecule SMILES: N=C1OC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.41515, 1.50982, 1.0245
Dipole moment mu (Debye): 2.4141
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1099.3502
Zero-point vibrational energy (Hartree): 0.100439
Internal energy at 0 K (Hartree): -473.887272
Internal energy at 298.15 K (Hartree): -473.879494
Enthalpy at 298.15 K (Hartree): -473.87855
Free energy at 298.15 K (Hartree): -473.920733
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1489.988117541
Atomization energy at 298.15 K (kcal/mol): -1497.5502285
Atomization enthalpy at 298.15 K (kcal/mol): -1505.254156493
Atomization free energy at 298.15 K (kcal/mol): -1394.33754818