Molecule SMILES: N=C1NC(=O)C=CO1
Rotational constants A, B, C (GHz): 3.9698, 2.02811, 1.34233
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 825.2523
Zero-point vibrational energy (Hartree): 0.086103
Internal energy at 0 K (Hartree): -414.720389
Internal energy at 298.15 K (Hartree): -414.714133
Enthalpy at 298.15 K (Hartree): -414.713189
Free energy at 298.15 K (Hartree): -414.751024
Heat capacity at 298.15 K (cal/mol K): 23.439
Atomization energy at 0 K (kcal/mol): -1277.187265461
Atomization energy at 298.15 K (kcal/mol): -1283.926712121
Atomization enthalpy at 298.15 K (kcal/mol): -1290.445275613
Atomization free energy at 298.15 K (kcal/mol): -1195.52387171