Molecule SMILES: CCC1C(C)OCC1=O
Rotational constants A, B, C (GHz): 2.05441, 1.55836, 1.00193
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1250.5905
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -424.258316
Internal energy at 298.15 K (Hartree): -424.248813
Enthalpy at 298.15 K (Hartree): -424.247869
Free energy at 298.15 K (Hartree): -424.292788
Heat capacity at 298.15 K (cal/mol K): 35.148
Atomization energy at 0 K (kcal/mol): -2007.0737313021
Atomization energy at 298.15 K (kcal/mol): -2019.7745134621
Atomization enthalpy at 298.15 K (kcal/mol): -2031.62941349
Atomization free energy at 298.15 K (kcal/mol): -1865.823337929