Molecule SMILES: CC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 6.58579, 2.06184, 1.60153
Dipole moment mu (Debye): 3.8779
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 755.4821
Zero-point vibrational energy (Hartree): 0.114302
Internal energy at 0 K (Hartree): -324.609784
Internal energy at 298.15 K (Hartree): -324.603316
Enthalpy at 298.15 K (Hartree): -324.602372
Free energy at 298.15 K (Hartree): -324.640045
Heat capacity at 298.15 K (cal/mol K): 23.689
Atomization energy at 0 K (kcal/mol): -1396.567087657
Atomization energy at 298.15 K (kcal/mol): -1404.951235406
Atomization enthalpy at 298.15 K (kcal/mol): -1412.656418417
Atomization free energy at 298.15 K (kcal/mol): -1304.303811878