Molecule SMILES: C1CC(=CCC=C1)C=O
Rotational constants A, B, C (GHz): 3.12602, 1.1803, 0.89024
Dipole moment mu (Debye): 3.346
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1291.7519
Zero-point vibrational energy (Hartree): 0.160418
Internal energy at 0 K (Hartree): -385.919307
Internal energy at 298.15 K (Hartree): -385.911013
Enthalpy at 298.15 K (Hartree): -385.910069
Free energy at 298.15 K (Hartree): -385.952727
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1931.3610053981
Atomization energy at 298.15 K (kcal/mol): -1943.0439679601
Atomization enthalpy at 298.15 K (kcal/mol): -1953.712875978
Atomization free energy at 298.15 K (kcal/mol): -1803.0774580011