Molecule SMILES: OCC1CC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.14101, 1.04303, 1.02639
Dipole moment mu (Debye): 0.673
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1281.3326
Zero-point vibrational energy (Hartree): 0.183552
Internal energy at 0 K (Hartree): -424.212525
Internal energy at 298.15 K (Hartree): -424.203631
Enthalpy at 298.15 K (Hartree): -424.202687
Free energy at 298.15 K (Hartree): -424.24644
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1978.3394666831
Atomization energy at 298.15 K (kcal/mol): -1991.422401824
Atomization enthalpy at 298.15 K (kcal/mol): -2003.2773018521
Atomization free energy at 298.15 K (kcal/mol): -1836.7395507971