Molecule SMILES: CC1(O)COCCC=C1
Rotational constants A, B, C (GHz): 2.52824, 1.4504, 1.16699
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1158.6346
Zero-point vibrational energy (Hartree): 0.182102
Internal energy at 0 K (Hartree): -424.224446
Internal energy at 298.15 K (Hartree): -424.215222
Enthalpy at 298.15 K (Hartree): -424.214278
Free energy at 298.15 K (Hartree): -424.258517
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1985.8200014721
Atomization energy at 298.15 K (kcal/mol): -1998.695858643
Atomization enthalpy at 298.15 K (kcal/mol): -2010.550758671
Atomization free energy at 298.15 K (kcal/mol): -1844.31797699