Molecule SMILES: OC1COC1CN1CC1
Rotational constants A, B, C (GHz): 3.44524, 1.00609, 0.85872
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1381.2528
Zero-point vibrational energy (Hartree): 0.170039
Internal energy at 0 K (Hartree): -440.219313
Internal energy at 298.15 K (Hartree): -440.210085
Enthalpy at 298.15 K (Hartree): -440.209141
Free energy at 298.15 K (Hartree): -440.25438
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1833.9948264311
Atomization energy at 298.15 K (kcal/mol): -1845.978993313
Atomization enthalpy at 298.15 K (kcal/mol): -1857.240897336
Atomization free energy at 298.15 K (kcal/mol): -1699.49517488