Molecule SMILES: COC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.44651, 1.5927, 1.30118
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1011.8842
Zero-point vibrational energy (Hartree): 0.164643
Internal energy at 0 K (Hartree): -364.989816
Internal energy at 298.15 K (Hartree): -364.98146
Enthalpy at 298.15 K (Hartree): -364.980516
Free energy at 298.15 K (Hartree): -365.022804
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1730.5072971691
Atomization energy at 298.15 K (kcal/mol): -1742.150099155
Atomization enthalpy at 298.15 K (kcal/mol): -1752.819634682
Atomization free energy at 298.15 K (kcal/mol): -1604.086196484