Molecule SMILES: N=C1OC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 3.41074, 1.30623, 0.94451
Dipole moment mu (Debye): 1.3969
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.3109
LUMO energy (Hartree): -0.132
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1099.9842
Zero-point vibrational energy (Hartree): 0.066755
Internal energy at 0 K (Hartree): -451.608106
Internal energy at 298.15 K (Hartree): -451.601088
Enthalpy at 298.15 K (Hartree): -451.600143
Free energy at 298.15 K (Hartree): -451.639966
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1303.2232413801
Atomization energy at 298.15 K (kcal/mol): -1308.596600947
Atomization enthalpy at 298.15 K (kcal/mol): -1314.520913416
Atomization free energy at 298.15 K (kcal/mol): -1226.572389521