Molecule SMILES: CC1C=CC2C(CO)C12
Rotational constants A, B, C (GHz): 2.46544, 1.32834, 1.15538
Dipole moment mu (Debye): 1.7973
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1186.8759
Zero-point vibrational energy (Hartree): 0.183388
Internal energy at 0 K (Hartree): -387.08037
Internal energy at 298.15 K (Hartree): -387.071597
Enthalpy at 298.15 K (Hartree): -387.070653
Free energy at 298.15 K (Hartree): -387.113657
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -2032.0868675511
Atomization energy at 298.15 K (kcal/mol): -2045.2463587901
Atomization enthalpy at 298.15 K (kcal/mol): -2057.101258818
Atomization free energy at 298.15 K (kcal/mol): -1890.3488996851