Molecule SMILES: OC1=C(OC=N)C=CN1
Rotational constants A, B, C (GHz): 3.29408, 1.44453, 1.01129
Dipole moment mu (Debye): 1.1493
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1098.4089
Zero-point vibrational energy (Hartree): 0.113834
Internal energy at 0 K (Hartree): -453.976711
Internal energy at 298.15 K (Hartree): -453.969072
Enthalpy at 298.15 K (Hartree): -453.968128
Free energy at 298.15 K (Hartree): -454.009481
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1533.8409564971
Atomization energy at 298.15 K (kcal/mol): -1542.378843951
Atomization enthalpy at 298.15 K (kcal/mol): -1550.675767949
Atomization free energy at 298.15 K (kcal/mol): -1431.019214284