Molecule SMILES: CCC1CC=C(C)CO1
Rotational constants A, B, C (GHz): 3.86862, 0.95408, 0.80449
Dipole moment mu (Debye): 1.0861
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1517.9081
Zero-point vibrational energy (Hartree): 0.205574
Internal energy at 0 K (Hartree): -388.315207
Internal energy at 298.15 K (Hartree): -388.305567
Enthalpy at 298.15 K (Hartree): -388.304623
Free energy at 298.15 K (Hartree): -388.349502
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -2179.1065786701
Atomization energy at 298.15 K (kcal/mol): -2193.4991250941
Atomization enthalpy at 298.15 K (kcal/mol): -2206.540017132
Atomization free energy at 298.15 K (kcal/mol): -2024.630178104