Molecule SMILES: CC(O)CC1CCC=C1
Rotational constants A, B, C (GHz): 3.83119, 0.78709, 0.76595
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1629.0605
Zero-point vibrational energy (Hartree): 0.205606
Internal energy at 0 K (Hartree): -388.307964
Internal energy at 298.15 K (Hartree): -388.298179
Enthalpy at 298.15 K (Hartree): -388.297235
Free energy at 298.15 K (Hartree): -388.343232
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -2174.5615309831
Atomization energy at 298.15 K (kcal/mol): -2188.863088602
Atomization enthalpy at 298.15 K (kcal/mol): -2201.90398064
Atomization free energy at 298.15 K (kcal/mol): -2020.695696674