Molecule SMILES: CCC1=C(C)CCC1O
Rotational constants A, B, C (GHz): 1.82477, 1.57517, 0.94652
Dipole moment mu (Debye): 1.2292
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1345.2086
Zero-point vibrational energy (Hartree): 0.204901
Internal energy at 0 K (Hartree): -388.319057
Internal energy at 298.15 K (Hartree): -388.308758
Enthalpy at 298.15 K (Hartree): -388.307813
Free energy at 298.15 K (Hartree): -388.354585
Heat capacity at 298.15 K (cal/mol K): 38.059
Atomization energy at 0 K (kcal/mol): -2181.5224883201
Atomization energy at 298.15 K (kcal/mol): -2195.5015063131
Atomization enthalpy at 298.15 K (kcal/mol): -2208.541770842
Atomization free energy at 298.15 K (kcal/mol): -2027.8198063511