Molecule SMILES: OCCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.74657, 0.97588, 0.89501
Dipole moment mu (Debye): 1.8623
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1355.8244
Zero-point vibrational energy (Hartree): 0.17064
Internal energy at 0 K (Hartree): -403.053153
Internal energy at 298.15 K (Hartree): -403.04456
Enthalpy at 298.15 K (Hartree): -403.043616
Free energy at 298.15 K (Hartree): -403.08677
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1866.4037837541
Atomization energy at 298.15 K (kcal/mol): -1878.7870463601
Atomization enthalpy at 298.15 K (kcal/mol): -1890.048950383
Atomization free energy at 298.15 K (kcal/mol): -1731.2502678251