Molecule SMILES: OCCC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.64465, 0.85781, 0.8314
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1484.0032
Zero-point vibrational energy (Hartree): 0.195694
Internal energy at 0 K (Hartree): -404.321843
Internal energy at 298.15 K (Hartree): -404.312821
Enthalpy at 298.15 K (Hartree): -404.311877
Free energy at 298.15 K (Hartree): -404.356117
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -2034.6665570501
Atomization energy at 298.15 K (kcal/mol): -2048.557723783
Atomization enthalpy at 298.15 K (kcal/mol): -2061.005619816
Atomization free energy at 298.15 K (kcal/mol): -1886.554352762