Molecule SMILES: COC1(CC1)CN2CC2
Rotational constants A, B, C (GHz): 2.40504, 1.35635, 1.08003
Dipole moment mu (Debye): 1.3426
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1234.4777
Zero-point vibrational energy (Hartree): 0.192823
Internal energy at 0 K (Hartree): -404.281496
Internal energy at 298.15 K (Hartree): -404.271836
Enthalpy at 298.15 K (Hartree): -404.270892
Free energy at 298.15 K (Hartree): -404.316461
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -2009.348451427
Atomization energy at 298.15 K (kcal/mol): -2022.8392674181
Atomization enthalpy at 298.15 K (kcal/mol): -2035.287163451
Atomization free energy at 298.15 K (kcal/mol): -1861.6698558581