Molecule SMILES: CC(C)C(=O)COC=N
Rotational constants A, B, C (GHz): 3.96587, 0.77578, 0.72013
Dipole moment mu (Debye): 4.7917
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1638.6159
Zero-point vibrational energy (Hartree): 0.167815
Internal energy at 0 K (Hartree): -440.300909
Internal energy at 298.15 K (Hartree): -440.290322
Enthalpy at 298.15 K (Hartree): -440.289378
Free energy at 298.15 K (Hartree): -440.33778
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1885.1970507951
Atomization energy at 298.15 K (kcal/mol): -1896.328432946
Atomization enthalpy at 298.15 K (kcal/mol): -1907.5903369691
Atomization free energy at 298.15 K (kcal/mol): -1751.82942548