Molecule SMILES: OC1C2C3CC(C23)C1O
Rotational constants A, B, C (GHz): 2.61893, 1.83293, 1.50119
Dipole moment mu (Debye): 2.737
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 944.3774
Zero-point vibrational energy (Hartree): 0.16183
Internal energy at 0 K (Hartree): -423.000388
Internal energy at 298.15 K (Hartree): -422.993154
Enthalpy at 298.15 K (Hartree): -422.99221
Free energy at 298.15 K (Hartree): -423.031653
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1845.5642098641
Atomization energy at 298.15 K (kcal/mol): -1857.911704457
Atomization enthalpy at 298.15 K (kcal/mol): -1868.580612475
Atomization free energy at 298.15 K (kcal/mol): -1715.6723569001