Molecule SMILES: OCC1=CC2CC3C1N23
Rotational constants A, B, C (GHz): 4.06249, 1.21286, 1.09685
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1135.3144
Zero-point vibrational energy (Hartree): 0.149086
Internal energy at 0 K (Hartree): -401.898054
Internal energy at 298.15 K (Hartree): -401.890501
Enthalpy at 298.15 K (Hartree): -401.889557
Free energy at 298.15 K (Hartree): -401.930311
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1769.4203852771
Atomization energy at 298.15 K (kcal/mol): -1780.679151755
Atomization enthalpy at 298.15 K (kcal/mol): -1790.755063768
Atomization free energy at 298.15 K (kcal/mol): -1646.78441888