Molecule SMILES: OCCC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.24158, 0.92367, 0.84036
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1399.2853
Zero-point vibrational energy (Hartree): 0.172015
Internal energy at 0 K (Hartree): -403.128107
Internal energy at 298.15 K (Hartree): -403.119506
Enthalpy at 298.15 K (Hartree): -403.118561
Free energy at 298.15 K (Hartree): -403.161688
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1913.4380933401
Atomization energy at 298.15 K (kcal/mol): -1925.816335874
Atomization enthalpy at 298.15 K (kcal/mol): -1937.077612388
Atomization free energy at 298.15 K (kcal/mol): -1778.2619870871