Molecule SMILES: CC12CCC(O)(CO1)C2
Rotational constants A, B, C (GHz): 2.95531, 1.46473, 1.35215
Dipole moment mu (Debye): 1.4443
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1062.2341
Zero-point vibrational energy (Hartree): 0.183382
Internal energy at 0 K (Hartree): -424.246824
Internal energy at 298.15 K (Hartree): -424.238569
Enthalpy at 298.15 K (Hartree): -424.237625
Free energy at 298.15 K (Hartree): -424.278787
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1999.8623978741
Atomization energy at 298.15 K (kcal/mol): -2013.346311266
Atomization enthalpy at 298.15 K (kcal/mol): -2025.201211294
Atomization free energy at 298.15 K (kcal/mol): -1857.0375844201