Molecule SMILES: OCC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.74246, 1.5481, 1.38388
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1024.945
Zero-point vibrational energy (Hartree): 0.160981
Internal energy at 0 K (Hartree): -385.856266
Internal energy at 298.15 K (Hartree): -385.848728
Enthalpy at 298.15 K (Hartree): -385.847784
Free energy at 298.15 K (Hartree): -385.888239
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1891.8022105291
Atomization energy at 298.15 K (kcal/mol): -1903.9595698951
Atomization enthalpy at 298.15 K (kcal/mol): -1914.628477913
Atomization free energy at 298.15 K (kcal/mol): -1762.6106576091