Molecule SMILES: CC1CC=C(C)C(C)O1
Rotational constants A, B, C (GHz): 2.6835, 1.29055, 0.93743
Dipole moment mu (Debye): 0.984
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1345.7307
Zero-point vibrational energy (Hartree): 0.204983
Internal energy at 0 K (Hartree): -388.319082
Internal energy at 298.15 K (Hartree): -388.309402
Enthalpy at 298.15 K (Hartree): -388.308458
Free energy at 298.15 K (Hartree): -388.353034
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -2181.538176045
Atomization energy at 298.15 K (kcal/mol): -2195.9056221091
Atomization enthalpy at 298.15 K (kcal/mol): -2208.946514147
Atomization free energy at 298.15 K (kcal/mol): -2026.8465398921