Molecule SMILES: CC1C2C1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.83404, 1.39001, 1.19031
Dipole moment mu (Debye): 1.1604
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1150.1581
Zero-point vibrational energy (Hartree): 0.182197
Internal energy at 0 K (Hartree): -387.039086
Internal energy at 298.15 K (Hartree): -387.03074
Enthalpy at 298.15 K (Hartree): -387.029796
Free energy at 298.15 K (Hartree): -387.071269
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -2006.180785995
Atomization energy at 298.15 K (kcal/mol): -2019.6082235771
Atomization enthalpy at 298.15 K (kcal/mol): -2031.463123605
Atomization free energy at 298.15 K (kcal/mol): -1863.750048193