Molecule SMILES: CCC1=CCC(C)C1O
Rotational constants A, B, C (GHz): 2.76226, 1.11027, 0.94054
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1394.5749
Zero-point vibrational energy (Hartree): 0.205457
Internal energy at 0 K (Hartree): -388.315178
Internal energy at 298.15 K (Hartree): -388.30515
Enthalpy at 298.15 K (Hartree): -388.304206
Free energy at 298.15 K (Hartree): -388.350171
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -2179.0883809091
Atomization energy at 298.15 K (kcal/mol): -2193.2374538411
Atomization enthalpy at 298.15 K (kcal/mol): -2206.278345879
Atomization free energy at 298.15 K (kcal/mol): -2025.0499816251