Molecule SMILES: N=C1OC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.4094, 1.31215, 0.9475
Dipole moment mu (Debye): 3.4468
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.3125
LUMO energy (Hartree): -0.131
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1102.5143
Zero-point vibrational energy (Hartree): 0.066807
Internal energy at 0 K (Hartree): -451.609115
Internal energy at 298.15 K (Hartree): -451.6021
Enthalpy at 298.15 K (Hartree): -451.601155
Free energy at 298.15 K (Hartree): -451.640984
Heat capacity at 298.15 K (cal/mol K): 25.291
Atomization energy at 0 K (kcal/mol): -1303.856397961
Atomization energy at 298.15 K (kcal/mol): -1309.231640055
Atomization enthalpy at 298.15 K (kcal/mol): -1315.155952524
Atomization free energy at 298.15 K (kcal/mol): -1227.211193683