Molecule SMILES: OCC12C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.42134, 1.63939, 1.36651
Dipole moment mu (Debye): 2.3353
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1029.8996
Zero-point vibrational energy (Hartree): 0.159134
Internal energy at 0 K (Hartree): -422.969105
Internal energy at 298.15 K (Hartree): -422.960686
Enthalpy at 298.15 K (Hartree): -422.959741
Free energy at 298.15 K (Hartree): -423.002149
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1825.9338458171
Atomization energy at 298.15 K (kcal/mol): -1837.537742245
Atomization enthalpy at 298.15 K (kcal/mol): -1848.206022754
Atomization free energy at 298.15 K (kcal/mol): -1697.158331364