Molecule SMILES: CC(=O)C1NC1C1CN1
Rotational constants A, B, C (GHz): 3.03564, 1.17823, 1.03363
Dipole moment mu (Debye): 4.8834
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1236.5473
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -419.167281
Internal energy at 298.15 K (Hartree): -419.158199
Enthalpy at 298.15 K (Hartree): -419.157255
Free energy at 298.15 K (Hartree): -419.201791
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1789.415959562
Atomization energy at 298.15 K (kcal/mol): -1800.6031900141
Atomization enthalpy at 298.15 K (kcal/mol): -1811.272098032
Atomization free energy at 298.15 K (kcal/mol): -1661.200183137