Molecule SMILES: COCC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.29088, 1.09211, 0.96208
Dipole moment mu (Debye): 2.0459
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1313.1781
Zero-point vibrational energy (Hartree): 0.182532
Internal energy at 0 K (Hartree): -424.180577
Internal energy at 298.15 K (Hartree): -424.171532
Enthalpy at 298.15 K (Hartree): -424.170587
Free energy at 298.15 K (Hartree): -424.21444
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1958.2918091511
Atomization energy at 298.15 K (kcal/mol): -1971.2799904331
Atomization enthalpy at 298.15 K (kcal/mol): -1983.134262952
Atomization free energy at 298.15 K (kcal/mol): -1816.6592627971