Molecule SMILES: CC(CC1CC1)OC=O
Rotational constants A, B, C (GHz): 2.29426, 0.95581, 0.74373
Dipole moment mu (Debye): 3.9921
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1578.1042
Zero-point vibrational energy (Hartree): 0.180441
Internal energy at 0 K (Hartree): -424.244019
Internal energy at 298.15 K (Hartree): -424.233929
Enthalpy at 298.15 K (Hartree): -424.232985
Free energy at 298.15 K (Hartree): -424.280621
Heat capacity at 298.15 K (cal/mol K): 35.838
Atomization energy at 0 K (kcal/mol): -1998.1022351291
Atomization energy at 298.15 K (kcal/mol): -2010.4346695061
Atomization enthalpy at 298.15 K (kcal/mol): -2022.289569534
Atomization free energy at 298.15 K (kcal/mol): -1858.1884359261