Molecule SMILES: CC1=CC(CCC1)C=O
Rotational constants A, B, C (GHz): 2.69599, 1.11184, 0.83489
Dipole moment mu (Debye): 3.308
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1408.372
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -387.129006
Internal energy at 298.15 K (Hartree): -387.119874
Enthalpy at 298.15 K (Hartree): -387.11893
Free energy at 298.15 K (Hartree): -387.163494
Heat capacity at 298.15 K (cal/mol K): 34.047
Atomization energy at 0 K (kcal/mol): -2062.6063952751
Atomization energy at 298.15 K (kcal/mol): -2075.5406107831
Atomization enthalpy at 298.15 K (kcal/mol): -2087.395510811
Atomization free energy at 298.15 K (kcal/mol): -1921.6220657181