Molecule SMILES: ON=C1COCCC1O
Rotational constants A, B, C (GHz): 2.22599, 1.53594, 0.96651
Dipole moment mu (Debye): 1.0443
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1191.4053
Zero-point vibrational energy (Hartree): 0.14778
Internal energy at 0 K (Hartree): -476.180574
Internal energy at 298.15 K (Hartree): -476.172005
Enthalpy at 298.15 K (Hartree): -476.171061
Free energy at 298.15 K (Hartree): -476.213677
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1673.352522431
Atomization energy at 298.15 K (kcal/mol): -1683.972484747
Atomization enthalpy at 298.15 K (kcal/mol): -1694.04839676
Atomization free energy at 298.15 K (kcal/mol): -1550.735381304