Molecule SMILES: CCC12CC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.3597, 1.25408, 1.08499
Dipole moment mu (Debye): 1.7951
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1219.8729
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -387.012734
Internal energy at 298.15 K (Hartree): -387.003949
Enthalpy at 298.15 K (Hartree): -387.003005
Free energy at 298.15 K (Hartree): -387.045922
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1989.6446688271
Atomization energy at 298.15 K (kcal/mol): -2002.7966299581
Atomization enthalpy at 298.15 K (kcal/mol): -2014.651529986
Atomization free energy at 298.15 K (kcal/mol): -1847.8445775701