Molecule SMILES: C1CC12C=CC(=O)CO2
Rotational constants A, B, C (GHz): 4.11451, 1.21799, 1.04014
Dipole moment mu (Debye): 3.7401
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1142.1273
Zero-point vibrational energy (Hartree): 0.136223
Internal energy at 0 K (Hartree): -421.835549
Internal energy at 298.15 K (Hartree): -421.827948
Enthalpy at 298.15 K (Hartree): -421.827004
Free energy at 298.15 K (Hartree): -421.867699
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1742.4688737271
Atomization energy at 298.15 K (kcal/mol): -1752.808967029
Atomization enthalpy at 298.15 K (kcal/mol): -1762.291883037
Atomization free energy at 298.15 K (kcal/mol): -1626.503328