Molecule SMILES: COC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 2.89389, 1.47795, 0.98443
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1136.45
Zero-point vibrational energy (Hartree): 0.112662
Internal energy at 0 K (Hartree): -453.957465
Internal energy at 298.15 K (Hartree): -453.949453
Enthalpy at 298.15 K (Hartree): -453.948509
Free energy at 298.15 K (Hartree): -453.990593
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1521.7639182831
Atomization energy at 298.15 K (kcal/mol): -1530.06774488
Atomization enthalpy at 298.15 K (kcal/mol): -1538.364668878
Atomization free energy at 298.15 K (kcal/mol): -1419.1668242921