Molecule SMILES: CC1(O)CCC=C1CO
Rotational constants A, B, C (GHz): 2.20593, 1.38611, 1.03945
Dipole moment mu (Debye): 0.8416
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1244.9168
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -424.238075
Internal energy at 298.15 K (Hartree): -424.228222
Enthalpy at 298.15 K (Hartree): -424.227278
Free energy at 298.15 K (Hartree): -424.272634
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1994.3723216331
Atomization energy at 298.15 K (kcal/mol): -2006.8534756431
Atomization enthalpy at 298.15 K (kcal/mol): -2018.708375671
Atomization free energy at 298.15 K (kcal/mol): -1853.176521543