Molecule SMILES: CC1(C)CC1OCC=O
Rotational constants A, B, C (GHz): 3.5957, 0.7531, 0.72155
Dipole moment mu (Debye): 2.7645
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1651.5177
Zero-point vibrational energy (Hartree): 0.178202
Internal energy at 0 K (Hartree): -424.214376
Internal energy at 298.15 K (Hartree): -424.203866
Enthalpy at 298.15 K (Hartree): -424.202921
Free energy at 298.15 K (Hartree): -424.250995
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1979.5009858421
Atomization energy at 298.15 K (kcal/mol): -1991.5698664391
Atomization enthalpy at 298.15 K (kcal/mol): -2003.424138958
Atomization free energy at 298.15 K (kcal/mol): -1839.597854292