Molecule SMILES: CC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.89096, 1.84275, 1.26025
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 930.7859
Zero-point vibrational energy (Hartree): 0.119902
Internal energy at 0 K (Hartree): -362.704384
Internal energy at 298.15 K (Hartree): -362.697343
Enthalpy at 298.15 K (Hartree): -362.696399
Free energy at 298.15 K (Hartree): -362.735585
Heat capacity at 298.15 K (cal/mol K): 26.668
Atomization energy at 0 K (kcal/mol): -1552.081388109
Atomization energy at 298.15 K (kcal/mol): -1560.995153454
Atomization enthalpy at 298.15 K (kcal/mol): -1569.292704961
Atomization free energy at 298.15 K (kcal/mol): -1451.2808523851