Molecule SMILES: OCC12NC1CC1CC21
Rotational constants A, B, C (GHz): 3.35835, 1.3126, 1.15632
Dipole moment mu (Debye): 2.2613
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1126.4283
Zero-point vibrational energy (Hartree): 0.17315
Internal energy at 0 K (Hartree): -403.113964
Internal energy at 298.15 K (Hartree): -403.106107
Enthalpy at 298.15 K (Hartree): -403.105162
Free energy at 298.15 K (Hartree): -403.146057
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1904.563233553
Atomization energy at 298.15 K (kcal/mol): -1917.4083427831
Atomization enthalpy at 298.15 K (kcal/mol): -1928.669619297
Atomization free energy at 298.15 K (kcal/mol): -1768.453393908