Molecule SMILES: CC1(C)C2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.43714, 1.46767, 1.18245
Dipole moment mu (Debye): 2.6218
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1121.4568
Zero-point vibrational energy (Hartree): 0.156552
Internal energy at 0 K (Hartree): -423.020569
Internal energy at 298.15 K (Hartree): -423.011397
Enthalpy at 298.15 K (Hartree): -423.010453
Free energy at 298.15 K (Hartree): -423.053784
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1858.2279689931
Atomization energy at 298.15 K (kcal/mol): -1869.3593511441
Atomization enthalpy at 298.15 K (kcal/mol): -1880.028259162
Atomization free energy at 298.15 K (kcal/mol): -1729.5597585791