Molecule SMILES: CC1CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 3.12721, 1.29536, 1.02313
Dipole moment mu (Debye): 4.0663
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1203.5109
Zero-point vibrational energy (Hartree): 0.159247
Internal energy at 0 K (Hartree): -423.06899
Internal energy at 298.15 K (Hartree): -423.060649
Enthalpy at 298.15 K (Hartree): -423.059705
Free energy at 298.15 K (Hartree): -423.101972
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1888.6125822821
Atomization energy at 298.15 K (kcal/mol): -1900.2654244121
Atomization enthalpy at 298.15 K (kcal/mol): -1910.93433243
Atomization free energy at 298.15 K (kcal/mol): -1759.7981622711