Molecule SMILES: CC1=CCC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.25833, 1.57623, 1.16911
Dipole moment mu (Debye): 0.815
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1149.8147
Zero-point vibrational energy (Hartree): 0.180104
Internal energy at 0 K (Hartree): -424.243588
Internal energy at 298.15 K (Hartree): -424.233434
Enthalpy at 298.15 K (Hartree): -424.23249
Free energy at 298.15 K (Hartree): -424.277896
Heat capacity at 298.15 K (cal/mol K): 38.152
Atomization energy at 0 K (kcal/mol): -1997.8317787501
Atomization energy at 298.15 K (kcal/mol): -2010.1240525511
Atomization enthalpy at 298.15 K (kcal/mol): -2021.978952579
Atomization free energy at 298.15 K (kcal/mol): -1856.4784739011