Molecule SMILES: CCC12CC1C(C)C2O
Rotational constants A, B, C (GHz): 2.89196, 1.21655, 1.02658
Dipole moment mu (Debye): 1.3179
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1297.5157
Zero-point vibrational energy (Hartree): 0.204518
Internal energy at 0 K (Hartree): -388.271219
Internal energy at 298.15 K (Hartree): -388.261182
Enthalpy at 298.15 K (Hartree): -388.260238
Free energy at 298.15 K (Hartree): -388.30589
Heat capacity at 298.15 K (cal/mol K): 37.847
Atomization energy at 0 K (kcal/mol): -2151.503712778
Atomization energy at 298.15 K (kcal/mol): -2165.6471381291
Atomization enthalpy at 298.15 K (kcal/mol): -2178.688030167
Atomization free energy at 298.15 K (kcal/mol): -1997.263255596