Molecule SMILES: C1C2CC1C=CCCO2
Rotational constants A, B, C (GHz): 2.43066, 1.87846, 1.36814
Dipole moment mu (Debye): 1.0994
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1025.2402
Zero-point vibrational energy (Hartree): 0.185542
Internal energy at 0 K (Hartree): -387.064688
Internal energy at 298.15 K (Hartree): -387.057185
Enthalpy at 298.15 K (Hartree): -387.05624
Free energy at 298.15 K (Hartree): -387.096168
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -2022.2462714131
Atomization energy at 298.15 K (kcal/mol): -2036.2026990821
Atomization enthalpy at 298.15 K (kcal/mol): -2048.056971601
Atomization free energy at 298.15 K (kcal/mol): -1879.3743947841