Molecule SMILES: CC1=C(C)C2CCC1O2
Rotational constants A, B, C (GHz): 2.31151, 1.7485, 1.32079
Dipole moment mu (Debye): 1.7646
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1085.1264
Zero-point vibrational energy (Hartree): 0.1838
Internal energy at 0 K (Hartree): -387.109497
Internal energy at 298.15 K (Hartree): -387.101094
Enthalpy at 298.15 K (Hartree): -387.100149
Free energy at 298.15 K (Hartree): -387.142114
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -2050.364322194
Atomization energy at 298.15 K (kcal/mol): -2063.7559917631
Atomization enthalpy at 298.15 K (kcal/mol): -2075.610264282
Atomization free energy at 298.15 K (kcal/mol): -1908.2059232981