Molecule SMILES: OCC12CC(CC1)C2O
Rotational constants A, B, C (GHz): 2.56645, 1.37775, 1.21732
Dipole moment mu (Debye): 0.7982
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1133.2097
Zero-point vibrational energy (Hartree): 0.183693
Internal energy at 0 K (Hartree): -424.212299
Internal energy at 298.15 K (Hartree): -424.203625
Enthalpy at 298.15 K (Hartree): -424.202681
Free energy at 298.15 K (Hartree): -424.245336
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1978.197649649
Atomization energy at 298.15 K (kcal/mol): -1991.41863677
Atomization enthalpy at 298.15 K (kcal/mol): -2003.273536798
Atomization free energy at 298.15 K (kcal/mol): -1836.046780861