Molecule SMILES: CCC1(CC1C)OC=O
Rotational constants A, B, C (GHz): 1.91551, 1.26441, 0.9323
Dipole moment mu (Debye): 4.1477
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1371.1147
Zero-point vibrational energy (Hartree): 0.17973
Internal energy at 0 K (Hartree): -424.244424
Internal energy at 298.15 K (Hartree): -424.234225
Enthalpy at 298.15 K (Hartree): -424.233281
Free energy at 298.15 K (Hartree): -424.279651
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -1998.3563762741
Atomization energy at 298.15 K (kcal/mol): -2010.6204121701
Atomization enthalpy at 298.15 K (kcal/mol): -2022.475312198
Atomization free energy at 298.15 K (kcal/mol): -1857.5797521961