Molecule SMILES: COC1C=CCC1CO
Rotational constants A, B, C (GHz): 2.29582, 1.30162, 0.90992
Dipole moment mu (Debye): 1.163
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1329.9231
Zero-point vibrational energy (Hartree): 0.182103
Internal energy at 0 K (Hartree): -424.217027
Internal energy at 298.15 K (Hartree): -424.207428
Enthalpy at 298.15 K (Hartree): -424.206484
Free energy at 298.15 K (Hartree): -424.25187
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -1981.164512201
Atomization energy at 298.15 K (kcal/mol): -1993.805053497
Atomization enthalpy at 298.15 K (kcal/mol): -2005.659953525
Atomization free energy at 298.15 K (kcal/mol): -1840.146924667