Molecule SMILES: CCC1=CCC(C1)C=O
Rotational constants A, B, C (GHz): 3.55235, 0.8528, 0.73974
Dipole moment mu (Debye): 3.0738
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1574.854
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -387.123834
Internal energy at 298.15 K (Hartree): -387.114353
Enthalpy at 298.15 K (Hartree): -387.113408
Free energy at 298.15 K (Hartree): -387.159216
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -2059.3609187271
Atomization energy at 298.15 K (kcal/mol): -2072.0761335941
Atomization enthalpy at 298.15 K (kcal/mol): -2083.930406113
Atomization free energy at 298.15 K (kcal/mol): -1918.9375822161