Molecule SMILES: CC12CC(O)C1CC2O
Rotational constants A, B, C (GHz): 2.20558, 1.67536, 1.4203
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1055.7099
Zero-point vibrational energy (Hartree): 0.182532
Internal energy at 0 K (Hartree): -424.199982
Internal energy at 298.15 K (Hartree): -424.191363
Enthalpy at 298.15 K (Hartree): -424.190419
Free energy at 298.15 K (Hartree): -424.232406
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1970.468621296
Atomization energy at 298.15 K (kcal/mol): -1983.7241214121
Atomization enthalpy at 298.15 K (kcal/mol): -1995.5790214401
Atomization free energy at 298.15 K (kcal/mol): -1827.9330894911