Molecule SMILES: COC1CC=CC1OC
Rotational constants A, B, C (GHz): 2.29577, 1.37089, 0.94569
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1313.2105
Zero-point vibrational energy (Hartree): 0.181367
Internal energy at 0 K (Hartree): -424.206733
Internal energy at 298.15 K (Hartree): -424.197123
Enthalpy at 298.15 K (Hartree): -424.196179
Free energy at 298.15 K (Hartree): -424.241682
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1974.7049345551
Atomization energy at 298.15 K (kcal/mol): -1987.338573252
Atomization enthalpy at 298.15 K (kcal/mol): -1999.19347328
Atomization free energy at 298.15 K (kcal/mol): -1833.7538629751