Molecule SMILES: CC(C)C(C)OC=O
Rotational constants A, B, C (GHz): 2.77688, 1.33566, 1.09979
Dipole moment mu (Debye): 4.008
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1174.9083
Zero-point vibrational energy (Hartree): 0.174191
Internal energy at 0 K (Hartree): -386.178617
Internal energy at 298.15 K (Hartree): -386.16877
Enthalpy at 298.15 K (Hartree): -386.167826
Free energy at 298.15 K (Hartree): -386.213766
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1860.909942459
Atomization energy at 298.15 K (kcal/mol): -1872.5056812701
Atomization enthalpy at 298.15 K (kcal/mol): -1883.768212802
Atomization free energy at 298.15 K (kcal/mol): -1729.2114910841