Molecule SMILES: C1C2CC1C1OC1CO2
Rotational constants A, B, C (GHz): 2.49773, 2.02948, 1.52443
Dipole moment mu (Debye): 2.3771
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 931.4556
Zero-point vibrational energy (Hartree): 0.1618
Internal energy at 0 K (Hartree): -422.986686
Internal energy at 298.15 K (Hartree): -422.979806
Enthalpy at 298.15 K (Hartree): -422.978862
Free energy at 298.15 K (Hartree): -423.017615
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1836.9660815461
Atomization energy at 298.15 K (kcal/mol): -1849.5357143251
Atomization enthalpy at 298.15 K (kcal/mol): -1860.204622343
Atomization free energy at 298.15 K (kcal/mol): -1706.863385558