Molecule SMILES: C1C=CC2CCOCC12
Rotational constants A, B, C (GHz): 3.24494, 1.42069, 1.05046
Dipole moment mu (Debye): 1.2507
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1158.2451
Zero-point vibrational energy (Hartree): 0.186359
Internal energy at 0 K (Hartree): -387.105359
Internal energy at 298.15 K (Hartree): -387.098093
Enthalpy at 298.15 K (Hartree): -387.097148
Free energy at 298.15 K (Hartree): -387.136733
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -2047.7676899521
Atomization energy at 298.15 K (kcal/mol): -2061.8728372541
Atomization enthalpy at 298.15 K (kcal/mol): -2073.727109773
Atomization free energy at 298.15 K (kcal/mol): -1904.8292973691