Molecule SMILES: CC1OC2(CC2)C11CC1
Rotational constants A, B, C (GHz): 2.2443, 1.65163, 1.18112
Dipole moment mu (Debye): 1.5548
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1147.7877
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -387.04682
Internal energy at 298.15 K (Hartree): -387.037969
Enthalpy at 298.15 K (Hartree): -387.037025
Free energy at 298.15 K (Hartree): -387.080198
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -2011.0339406011
Atomization energy at 298.15 K (kcal/mol): -2024.144486138
Atomization enthalpy at 298.15 K (kcal/mol): -2035.999386166
Atomization free energy at 298.15 K (kcal/mol): -1869.353076054