Molecule SMILES: COC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 2.64272, 1.64077, 1.01877
Dipole moment mu (Debye): 1.8423
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1107.1903
Zero-point vibrational energy (Hartree): 0.113054
Internal energy at 0 K (Hartree): -453.913283
Internal energy at 298.15 K (Hartree): -453.905499
Enthalpy at 298.15 K (Hartree): -453.904555
Free energy at 298.15 K (Hartree): -453.945781
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1494.039315645
Atomization energy at 298.15 K (kcal/mol): -1502.486214294
Atomization enthalpy at 298.15 K (kcal/mol): -1510.783138292
Atomization free energy at 298.15 K (kcal/mol): -1391.0468909841