Molecule SMILES: C1CC2(C1)C=CC(=O)O2
Rotational constants A, B, C (GHz): 4.2504, 1.18562, 1.0865
Dipole moment mu (Debye): 4.8022
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1133.1575
Zero-point vibrational energy (Hartree): 0.137093
Internal energy at 0 K (Hartree): -421.869889
Internal energy at 298.15 K (Hartree): -421.862539
Enthalpy at 298.15 K (Hartree): -421.861595
Free energy at 298.15 K (Hartree): -421.901846
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1764.0175327871
Atomization energy at 298.15 K (kcal/mol): -1774.5151308481
Atomization enthalpy at 298.15 K (kcal/mol): -1783.998046856
Atomization free energy at 298.15 K (kcal/mol): -1647.930877823