Molecule SMILES: OC1CCC2NC2C1O
Rotational constants A, B, C (GHz): 2.50707, 1.64791, 1.18214
Dipole moment mu (Debye): 3.7834
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1077.5752
Zero-point vibrational energy (Hartree): 0.174222
Internal energy at 0 K (Hartree): -440.27513
Internal energy at 298.15 K (Hartree): -440.267336
Enthalpy at 298.15 K (Hartree): -440.266392
Free energy at 298.15 K (Hartree): -440.307109
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1869.020496284
Atomization energy at 298.15 K (kcal/mol): -1881.904511072
Atomization enthalpy at 298.15 K (kcal/mol): -1893.166415095
Atomization free energy at 298.15 K (kcal/mol): -1732.583096941