Molecule SMILES: CCC12OCC1N1CC21
Rotational constants A, B, C (GHz): 2.63984, 1.62447, 1.29816
Dipole moment mu (Debye): 0.7909
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1066.4029
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -403.072153
Internal energy at 298.15 K (Hartree): -403.06409
Enthalpy at 298.15 K (Hartree): -403.063146
Free energy at 298.15 K (Hartree): -403.104665
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1878.3264547541
Atomization energy at 298.15 K (kcal/mol): -1891.0422971301
Atomization enthalpy at 298.15 K (kcal/mol): -1902.304201153
Atomization free energy at 298.15 K (kcal/mol): -1742.47954138