Molecule SMILES: CC1C=CCC1(C)CO
Rotational constants A, B, C (GHz): 2.3116, 1.40101, 1.13725
Dipole moment mu (Debye): 1.2768
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1215.4022
Zero-point vibrational energy (Hartree): 0.205303
Internal energy at 0 K (Hartree): -388.30326
Internal energy at 298.15 K (Hartree): -388.293537
Enthalpy at 298.15 K (Hartree): -388.292593
Free energy at 298.15 K (Hartree): -388.337106
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -2171.6097286471
Atomization energy at 298.15 K (kcal/mol): -2185.9501918241
Atomization enthalpy at 298.15 K (kcal/mol): -2198.991083862
Atomization free energy at 298.15 K (kcal/mol): -2016.8515765401