Molecule SMILES: COC1CC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.3158, 1.63086, 1.13829
Dipole moment mu (Debye): 3.0775
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1115.7303
Zero-point vibrational energy (Hartree): 0.148341
Internal energy at 0 K (Hartree): -439.104456
Internal energy at 298.15 K (Hartree): -439.096041
Enthalpy at 298.15 K (Hartree): -439.095097
Free energy at 298.15 K (Hartree): -439.137848
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1762.2636451321
Atomization energy at 298.15 K (kcal/mol): -1772.9808713431
Atomization enthalpy at 298.15 K (kcal/mol): -1783.056783356
Atomization free energy at 298.15 K (kcal/mol): -1640.0838777781