Molecule SMILES: CC12CC1(C=O)C(=O)C2
Rotational constants A, B, C (GHz): 2.19329, 1.68487, 1.16064
Dipole moment mu (Debye): 3.2095
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1081.5308
Zero-point vibrational energy (Hartree): 0.133898
Internal energy at 0 K (Hartree): -421.838703
Internal energy at 298.15 K (Hartree): -421.830103
Enthalpy at 298.15 K (Hartree): -421.829159
Free energy at 298.15 K (Hartree): -421.871925
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1744.4480371131
Atomization energy at 298.15 K (kcal/mol): -1754.1612489241
Atomization enthalpy at 298.15 K (kcal/mol): -1763.6441649321
Atomization free energy at 298.15 K (kcal/mol): -1629.155181034