Molecule SMILES: CC(O)C1(C)NC1C#N
Rotational constants A, B, C (GHz): 2.24973, 1.29721, 1.08005
Dipole moment mu (Debye): 4.3655
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1215.7359
Zero-point vibrational energy (Hartree): 0.157253
Internal energy at 0 K (Hartree): -419.197852
Internal energy at 298.15 K (Hartree): -419.187802
Enthalpy at 298.15 K (Hartree): -419.186858
Free energy at 298.15 K (Hartree): -419.232773
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -1808.5995372011
Atomization energy at 298.15 K (kcal/mol): -1819.179338941
Atomization enthalpy at 298.15 K (kcal/mol): -1829.848246959
Atomization free energy at 298.15 K (kcal/mol): -1680.641666975