Molecule SMILES: CC12CC1(CO)C(=O)O2
Rotational constants A, B, C (GHz): 2.29852, 1.51878, 1.09809
Dipole moment mu (Debye): 3.6019
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1130.5002
Zero-point vibrational energy (Hartree): 0.134354
Internal energy at 0 K (Hartree): -458.9625
Internal energy at 298.15 K (Hartree): -458.953644
Enthalpy at 298.15 K (Hartree): -458.952699
Free energy at 298.15 K (Hartree): -458.99659
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1685.4559160231
Atomization energy at 298.15 K (kcal/mol): -1695.007858021
Atomization enthalpy at 298.15 K (kcal/mol): -1704.4901465201
Atomization free energy at 298.15 K (kcal/mol): -1570.4517140841