Molecule SMILES: CC1(CO)CCO1
Rotational constants A, B, C (GHz): 4.00358, 2.25417, 1.96529
Dipole moment mu (Debye): 2.4479
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 740.6517
Zero-point vibrational energy (Hartree): 0.147768
Internal energy at 0 K (Hartree): -346.838702
Internal energy at 298.15 K (Hartree): -346.831177
Enthalpy at 298.15 K (Hartree): -346.830233
Free energy at 298.15 K (Hartree): -346.870205
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1551.8008915861
Atomization energy at 298.15 K (kcal/mol): -1562.1874205541
Atomization enthalpy at 298.15 K (kcal/mol): -1571.67159158
Atomization free energy at 298.15 K (kcal/mol): -1440.312622574