Molecule SMILES: COC1CN2CC3C1C23
Rotational constants A, B, C (GHz): 3.41987, 1.37884, 1.31612
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1067.7956
Zero-point vibrational energy (Hartree): 0.172879
Internal energy at 0 K (Hartree): -403.091123
Internal energy at 298.15 K (Hartree): -403.083538
Enthalpy at 298.15 K (Hartree): -403.082594
Free energy at 298.15 K (Hartree): -403.12317
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1890.230300484
Atomization energy at 298.15 K (kcal/mol): -1903.246092162
Atomization enthalpy at 298.15 K (kcal/mol): -1914.507996185
Atomization free energy at 298.15 K (kcal/mol): -1754.091595425