Molecule SMILES: CC12CCC1=CC(=O)O2
Rotational constants A, B, C (GHz): 3.13691, 1.50876, 1.22124
Dipole moment mu (Debye): 5.1356
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1039.4284
Zero-point vibrational energy (Hartree): 0.136397
Internal energy at 0 K (Hartree): -421.852874
Internal energy at 298.15 K (Hartree): -421.845372
Enthalpy at 298.15 K (Hartree): -421.844428
Free energy at 298.15 K (Hartree): -421.884573
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1753.3404671521
Atomization energy at 298.15 K (kcal/mol): -1763.7426838451
Atomization enthalpy at 298.15 K (kcal/mol): -1773.225599853
Atomization free energy at 298.15 K (kcal/mol): -1637.0919148661