Molecule SMILES: COC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.81967, 1.47669, 0.97513
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1161.777
Zero-point vibrational energy (Hartree): 0.124628
Internal energy at 0 K (Hartree): -437.916695
Internal energy at 298.15 K (Hartree): -437.908597
Enthalpy at 298.15 K (Hartree): -437.907652
Free energy at 298.15 K (Hartree): -437.949726
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1644.7845476971
Atomization energy at 298.15 K (kcal/mol): -1653.9235887731
Atomization enthalpy at 298.15 K (kcal/mol): -1662.812881267
Atomization free energy at 298.15 K (kcal/mol): -1535.749211366