Molecule SMILES: N=C1CC=CC=CCO1
Rotational constants A, B, C (GHz): 2.63153, 1.61878, 1.12331
Dipole moment mu (Debye): 2.8088
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1090.608
Zero-point vibrational energy (Hartree): 0.149698
Internal energy at 0 K (Hartree): -401.954536
Internal energy at 298.15 K (Hartree): -401.946765
Enthalpy at 298.15 K (Hartree): -401.945821
Free energy at 298.15 K (Hartree): -401.986818
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1804.8633486151
Atomization energy at 298.15 K (kcal/mol): -1815.9853181311
Atomization enthalpy at 298.15 K (kcal/mol): -1826.061230144
Atomization free energy at 298.15 K (kcal/mol): -1682.2430699431