Molecule SMILES: OCC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.52288, 1.16317, 0.88339
Dipole moment mu (Debye): 2.7184
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1251.3761
Zero-point vibrational energy (Hartree): 0.125156
Internal energy at 0 K (Hartree): -437.914708
Internal energy at 298.15 K (Hartree): -437.906709
Enthalpy at 298.15 K (Hartree): -437.905764
Free energy at 298.15 K (Hartree): -437.947542
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1643.5376873141
Atomization energy at 298.15 K (kcal/mol): -1652.738851781
Atomization enthalpy at 298.15 K (kcal/mol): -1661.628144275
Atomization free energy at 298.15 K (kcal/mol): -1534.3787317101