Molecule SMILES: CC1=CC2CCOC1O2
Rotational constants A, B, C (GHz): 2.67989, 1.71166, 1.51035
Dipole moment mu (Debye): 2.2133
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 981.5352
Zero-point vibrational energy (Hartree): 0.161532
Internal energy at 0 K (Hartree): -423.037577
Internal energy at 298.15 K (Hartree): -423.03017
Enthalpy at 298.15 K (Hartree): -423.029226
Free energy at 298.15 K (Hartree): -423.069103
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1868.9006420651
Atomization energy at 298.15 K (kcal/mol): -1881.1395776011
Atomization enthalpy at 298.15 K (kcal/mol): -1891.808485619
Atomization free energy at 298.15 K (kcal/mol): -1739.1725689501