Molecule SMILES: N=C1C=CON=C1C=O
Rotational constants A, B, C (GHz): 2.73559, 1.58766, 1.00461
Dipole moment mu (Debye): 5.2809
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1074.3521
Zero-point vibrational energy (Hartree): 0.089022
Internal energy at 0 K (Hartree): -452.716851
Internal energy at 298.15 K (Hartree): -452.709335
Enthalpy at 298.15 K (Hartree): -452.70839
Free energy at 298.15 K (Hartree): -452.750081
Heat capacity at 298.15 K (cal/mol K): 26.866
Atomization energy at 0 K (kcal/mol): -1371.119087671
Atomization energy at 298.15 K (kcal/mol): -1377.957053244
Atomization enthalpy at 298.15 K (kcal/mol): -1385.067357723
Atomization free energy at 298.15 K (kcal/mol): -1281.95696137