Molecule SMILES: CC1OC1CCOC=O
Rotational constants A, B, C (GHz): 4.1394, 0.61837, 0.58638
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1881.449
Zero-point vibrational energy (Hartree): 0.156639
Internal energy at 0 K (Hartree): -460.166342
Internal energy at 298.15 K (Hartree): -460.156368
Enthalpy at 298.15 K (Hartree): -460.155424
Free energy at 298.15 K (Hartree): -460.203459
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1813.0259856871
Atomization energy at 298.15 K (kcal/mol): -1823.6534781111
Atomization enthalpy at 298.15 K (kcal/mol): -1834.322386129
Atomization free energy at 298.15 K (kcal/mol): -1686.550291719