Molecule SMILES: CC12CC(CO1)CC2O
Rotational constants A, B, C (GHz): 2.19084, 1.91762, 1.55195
Dipole moment mu (Debye): 2.3178
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 993.9532
Zero-point vibrational energy (Hartree): 0.184674
Internal energy at 0 K (Hartree): -424.248824
Internal energy at 298.15 K (Hartree): -424.240998
Enthalpy at 298.15 K (Hartree): -424.240053
Free energy at 298.15 K (Hartree): -424.280518
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -2001.1174158741
Atomization energy at 298.15 K (kcal/mol): -2014.8705306271
Atomization enthalpy at 298.15 K (kcal/mol): -2026.724803146
Atomization free energy at 298.15 K (kcal/mol): -1858.123802499