Molecule SMILES: OC1(CC=O)CCC=C1
Rotational constants A, B, C (GHz): 3.21732, 1.1597, 1.10461
Dipole moment mu (Debye): 2.8473
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1185.5285
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -423.050015
Internal energy at 298.15 K (Hartree): -423.04128
Enthalpy at 298.15 K (Hartree): -423.040336
Free energy at 298.15 K (Hartree): -423.083932
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1876.705599007
Atomization energy at 298.15 K (kcal/mol): -1888.111202591
Atomization enthalpy at 298.15 K (kcal/mol): -1898.780110609
Atomization free energy at 298.15 K (kcal/mol): -1748.4778999111