Molecule SMILES: CCC1=C(CCC1)C=O
Rotational constants A, B, C (GHz): 1.98126, 1.36974, 0.87635
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1375.9707
Zero-point vibrational energy (Hartree): 0.182482
Internal energy at 0 K (Hartree): -387.13336
Internal energy at 298.15 K (Hartree): -387.123928
Enthalpy at 298.15 K (Hartree): -387.122984
Free energy at 298.15 K (Hartree): -387.168188
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -2065.338569461
Atomization energy at 298.15 K (kcal/mol): -2078.0845322691
Atomization enthalpy at 298.15 K (kcal/mol): -2089.939432297
Atomization free energy at 298.15 K (kcal/mol): -1924.5675929641