Molecule SMILES: CC12CC(O)(C=O)C1O2
Rotational constants A, B, C (GHz): 3.83034, 1.14994, 1.0412
Dipole moment mu (Debye): 2.2212
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1172.0722
Zero-point vibrational energy (Hartree): 0.132897
Internal energy at 0 K (Hartree): -458.938466
Internal energy at 298.15 K (Hartree): -458.929856
Enthalpy at 298.15 K (Hartree): -458.928912
Free energy at 298.15 K (Hartree): -458.971521
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1670.3743647171
Atomization energy at 298.15 K (kcal/mol): -1680.080673929
Atomization enthalpy at 298.15 K (kcal/mol): -1689.5635899371
Atomization free energy at 298.15 K (kcal/mol): -1554.720690963