Molecule SMILES: CC(O)C1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.13275, 1.36949, 1.05396
Dipole moment mu (Debye): 3.5598
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1216.3578
Zero-point vibrational energy (Hartree): 0.157116
Internal energy at 0 K (Hartree): -419.185089
Internal energy at 298.15 K (Hartree): -419.175032
Enthalpy at 298.15 K (Hartree): -419.174087
Free energy at 298.15 K (Hartree): -419.220168
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -1800.5906398341
Atomization energy at 298.15 K (kcal/mol): -1811.166049011
Atomization enthalpy at 298.15 K (kcal/mol): -1821.83432952
Atomization free energy at 298.15 K (kcal/mol): -1672.73191603