Molecule SMILES: OCC12CC3C1CC23O
Rotational constants A, B, C (GHz): 2.6588, 1.38593, 1.33924
Dipole moment mu (Debye): 1.118
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1071.8633
Zero-point vibrational energy (Hartree): 0.158398
Internal energy at 0 K (Hartree): -422.944451
Internal energy at 298.15 K (Hartree): -422.936007
Enthalpy at 298.15 K (Hartree): -422.935063
Free energy at 298.15 K (Hartree): -422.977372
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1810.4632389311
Atomization energy at 298.15 K (kcal/mol): -1822.0514476341
Atomization enthalpy at 298.15 K (kcal/mol): -1832.720355652
Atomization free energy at 298.15 K (kcal/mol): -1681.610540871