Molecule SMILES: CC12CC(C1)C2(O)C=O
Rotational constants A, B, C (GHz): 2.17262, 1.65006, 1.47432
Dipole moment mu (Debye): 3.0184
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1028.5661
Zero-point vibrational energy (Hartree): 0.156929
Internal energy at 0 K (Hartree): -422.98375
Internal energy at 298.15 K (Hartree): -422.974687
Enthalpy at 298.15 K (Hartree): -422.973743
Free energy at 298.15 K (Hartree): -423.017493
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1835.1237151221
Atomization energy at 298.15 K (kcal/mol): -1846.3234957541
Atomization enthalpy at 298.15 K (kcal/mol): -1856.9924037721
Atomization free energy at 298.15 K (kcal/mol): -1706.7868294601