Molecule SMILES: CC1=C(C)CC(CO)C1
Rotational constants A, B, C (GHz): 2.61874, 1.0769, 0.86108
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1449.2469
Zero-point vibrational energy (Hartree): 0.204758
Internal energy at 0 K (Hartree): -388.317031
Internal energy at 298.15 K (Hartree): -388.306763
Enthalpy at 298.15 K (Hartree): -388.305819
Free energy at 298.15 K (Hartree): -388.352221
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -2180.2511550861
Atomization energy at 298.15 K (kcal/mol): -2194.2496258581
Atomization enthalpy at 298.15 K (kcal/mol): -2207.290517896
Atomization free energy at 298.15 K (kcal/mol): -2026.3363750751