Molecule SMILES: CCC(C)(OC)C=O
Rotational constants A, B, C (GHz): 2.28808, 1.77125, 1.31552
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1054.3642
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -386.145553
Internal energy at 298.15 K (Hartree): -386.135405
Enthalpy at 298.15 K (Hartree): -386.13446
Free energy at 298.15 K (Hartree): -386.180542
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -1840.1619848831
Atomization energy at 298.15 K (kcal/mol): -1851.568843485
Atomization enthalpy at 298.15 K (kcal/mol): -1862.830747508
Atomization free energy at 298.15 K (kcal/mol): -1708.363132068