Molecule SMILES: CC1C=CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.38584, 1.94567, 1.25403
Dipole moment mu (Debye): 4.1694
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1000.6045
Zero-point vibrational energy (Hartree): 0.137238
Internal energy at 0 K (Hartree): -421.867941
Internal energy at 298.15 K (Hartree): -421.860456
Enthalpy at 298.15 K (Hartree): -421.859512
Free energy at 298.15 K (Hartree): -421.900037
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1762.795145255
Atomization energy at 298.15 K (kcal/mol): -1773.2080296011
Atomization enthalpy at 298.15 K (kcal/mol): -1782.690945609
Atomization free energy at 298.15 K (kcal/mol): -1646.7957140421