Molecule SMILES: CC1(O)CC=CCC1=O
Rotational constants A, B, C (GHz): 2.25257, 1.72987, 1.2859
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1060.3563
Zero-point vibrational energy (Hartree): 0.158228
Internal energy at 0 K (Hartree): -423.061444
Internal energy at 298.15 K (Hartree): -423.052585
Enthalpy at 298.15 K (Hartree): -423.051641
Free energy at 298.15 K (Hartree): -423.094671
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1883.8773993681
Atomization energy at 298.15 K (kcal/mol): -1895.2051918361
Atomization enthalpy at 298.15 K (kcal/mol): -1905.874099854
Atomization free energy at 298.15 K (kcal/mol): -1755.216719062