Molecule SMILES: CC1C=CC2OCCC12
Rotational constants A, B, C (GHz): 2.57385, 1.69959, 1.25584
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1073.0409
Zero-point vibrational energy (Hartree): 0.185578
Internal energy at 0 K (Hartree): -387.112212
Internal energy at 298.15 K (Hartree): -387.104463
Enthalpy at 298.15 K (Hartree): -387.103519
Free energy at 298.15 K (Hartree): -387.144521
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -2052.068009129
Atomization energy at 298.15 K (kcal/mol): -2065.8700695841
Atomization enthalpy at 298.15 K (kcal/mol): -2077.724969612
Atomization free energy at 298.15 K (kcal/mol): -1909.7163374611