Molecule SMILES: OCC12CC1C(O)CC2
Rotational constants A, B, C (GHz): 3.73102, 1.04407, 0.93038
Dipole moment mu (Debye): 1.3284
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1305.1221
Zero-point vibrational energy (Hartree): 0.183313
Internal energy at 0 K (Hartree): -424.220557
Internal energy at 298.15 K (Hartree): -424.211611
Enthalpy at 298.15 K (Hartree): -424.210667
Free energy at 298.15 K (Hartree): -424.253998
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1983.3796189711
Atomization energy at 298.15 K (kcal/mol): -1996.4299236441
Atomization enthalpy at 298.15 K (kcal/mol): -2008.284823672
Atomization free energy at 298.15 K (kcal/mol): -1841.4822638191