Molecule SMILES: CC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.26524, 2.05748, 1.89658
Dipole moment mu (Debye): 1.6551
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 838.5941
Zero-point vibrational energy (Hartree): 0.180375
Internal energy at 0 K (Hartree): -349.022167
Internal energy at 298.15 K (Hartree): -349.015363
Enthalpy at 298.15 K (Hartree): -349.014419
Free energy at 298.15 K (Hartree): -349.052809
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1899.4120121721
Atomization energy at 298.15 K (kcal/mol): -1912.917888379
Atomization enthalpy at 298.15 K (kcal/mol): -1924.180419911
Atomization free energy at 298.15 K (kcal/mol): -1765.1414014061