Molecule SMILES: CCC1(OC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.15815, 1.39394, 1.01662
Dipole moment mu (Debye): 2.4591
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1276.0822
Zero-point vibrational energy (Hartree): 0.178162
Internal energy at 0 K (Hartree): -424.233409
Internal energy at 298.15 K (Hartree): -424.222787
Enthalpy at 298.15 K (Hartree): -424.221842
Free energy at 298.15 K (Hartree): -424.269074
Heat capacity at 298.15 K (cal/mol K): 38.295
Atomization energy at 0 K (kcal/mol): -1991.4443646391
Atomization energy at 298.15 K (kcal/mol): -2003.442964228
Atomization enthalpy at 298.15 K (kcal/mol): -2015.297236747
Atomization free energy at 298.15 K (kcal/mol): -1850.942589503