Molecule SMILES: CC1(O)CCOC1=O
Rotational constants A, B, C (GHz): 2.66324, 2.3129, 1.68983
Dipole moment mu (Debye): 3.3076
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 824.2727
Zero-point vibrational energy (Hartree): 0.130334
Internal energy at 0 K (Hartree): -420.926835
Internal energy at 298.15 K (Hartree): -420.919164
Enthalpy at 298.15 K (Hartree): -420.91822
Free energy at 298.15 K (Hartree): -420.958514
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1566.923858486
Atomization energy at 298.15 K (kcal/mol): -1576.330218396
Atomization enthalpy at 298.15 K (kcal/mol): -1585.220765908
Atomization free energy at 298.15 K (kcal/mol): -1459.533850753