Molecule SMILES: CC1CC(C)=CCCO1
Rotational constants A, B, C (GHz): 2.09721, 1.47666, 0.92748
Dipole moment mu (Debye): 0.9866
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1342.0889
Zero-point vibrational energy (Hartree): 0.20595
Internal energy at 0 K (Hartree): -388.308605
Internal energy at 298.15 K (Hartree): -388.299191
Enthalpy at 298.15 K (Hartree): -388.298247
Free energy at 298.15 K (Hartree): -388.342486
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -2174.9637642521
Atomization energy at 298.15 K (kcal/mol): -2189.4981277101
Atomization enthalpy at 298.15 K (kcal/mol): -2202.539019748
Atomization free energy at 298.15 K (kcal/mol): -2020.2275749601