Molecule SMILES: CC1C2(C)CC(=O)C12O
Rotational constants A, B, C (GHz): 1.90429, 1.51441, 1.42754
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1105.9572
Zero-point vibrational energy (Hartree): 0.156497
Internal energy at 0 K (Hartree): -423.021959
Internal energy at 298.15 K (Hartree): -423.012412
Enthalpy at 298.15 K (Hartree): -423.011468
Free energy at 298.15 K (Hartree): -423.055806
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -1859.1002065031
Atomization energy at 298.15 K (kcal/mol): -1869.9962727791
Atomization enthalpy at 298.15 K (kcal/mol): -1880.665180797
Atomization free energy at 298.15 K (kcal/mol): -1730.8285817771