Molecule SMILES: CC1CC2CCC(O2)O1
Rotational constants A, B, C (GHz): 2.88912, 1.52778, 1.36088
Dipole moment mu (Debye): 2.0477
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1059.3557
Zero-point vibrational energy (Hartree): 0.185699
Internal energy at 0 K (Hartree): -424.255759
Internal energy at 298.15 K (Hartree): -424.248215
Enthalpy at 298.15 K (Hartree): -424.247271
Free energy at 298.15 K (Hartree): -424.28739
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -2005.4691907891
Atomization energy at 298.15 K (kcal/mol): -2019.3992630801
Atomization enthalpy at 298.15 K (kcal/mol): -2031.2541631081
Atomization free energy at 298.15 K (kcal/mol): -1862.4360443471