Molecule SMILES: CC(O)C(C)(C)OC=N
Rotational constants A, B, C (GHz): 2.63553, 1.05339, 0.92216
Dipole moment mu (Debye): 3.0898
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1383.5956
Zero-point vibrational energy (Hartree): 0.190384
Internal energy at 0 K (Hartree): -441.488847
Internal energy at 298.15 K (Hartree): -441.477713
Enthalpy at 298.15 K (Hartree): -441.476769
Free energy at 298.15 K (Hartree): -441.52475
Heat capacity at 298.15 K (cal/mol K): 40.71
Atomization energy at 0 K (kcal/mol): -2002.7872173231
Atomization energy at 298.15 K (kcal/mol): -2015.352457539
Atomization enthalpy at 298.15 K (kcal/mol): -2027.800353572
Atomization free energy at 298.15 K (kcal/mol): -1855.441201524