Molecule SMILES: CC12CCC(C=O)C1O2
Rotational constants A, B, C (GHz): 3.80827, 1.08023, 0.95076
Dipole moment mu (Debye): 3.3863
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1266.7572
Zero-point vibrational energy (Hartree): 0.158353
Internal energy at 0 K (Hartree): -423.041492
Internal energy at 298.15 K (Hartree): -423.032858
Enthalpy at 298.15 K (Hartree): -423.031914
Free energy at 298.15 K (Hartree): -423.075082
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1871.3573398001
Atomization energy at 298.15 K (kcal/mol): -1882.8263217931
Atomization enthalpy at 298.15 K (kcal/mol): -1893.495229811
Atomization free energy at 298.15 K (kcal/mol): -1742.9244452611