Molecule SMILES: OCC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.43524, 1.35365, 1.17403
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1093.4555
Zero-point vibrational energy (Hartree): 0.159657
Internal energy at 0 K (Hartree): -385.779605
Internal energy at 298.15 K (Hartree): -385.771912
Enthalpy at 298.15 K (Hartree): -385.770968
Free energy at 298.15 K (Hartree): -385.811806
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1843.6967430801
Atomization energy at 298.15 K (kcal/mol): -1855.7568385511
Atomization enthalpy at 298.15 K (kcal/mol): -1866.425746569
Atomization free energy at 298.15 K (kcal/mol): -1714.648262212