Molecule SMILES: CC12CC3=CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.2797, 1.54377, 1.24793
Dipole moment mu (Debye): 4.3008
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1019.143
Zero-point vibrational energy (Hartree): 0.135683
Internal energy at 0 K (Hartree): -384.621774
Internal energy at 298.15 K (Hartree): -384.61444
Enthalpy at 298.15 K (Hartree): -384.613496
Free energy at 298.15 K (Hartree): -384.653231
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1744.9989900151
Atomization energy at 298.15 K (kcal/mol): -1755.5072557291
Atomization enthalpy at 298.15 K (kcal/mol): -1764.990171737
Atomization free energy at 298.15 K (kcal/mol): -1628.8546042231