Molecule SMILES: CC(=N)NC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.4543, 0.85796, 0.76186
Dipole moment mu (Debye): 4.071
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1499.682
Zero-point vibrational energy (Hartree): 0.148229
Internal energy at 0 K (Hartree): -435.284157
Internal energy at 298.15 K (Hartree): -435.274946
Enthalpy at 298.15 K (Hartree): -435.274002
Free energy at 298.15 K (Hartree): -435.318923
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1714.152530102
Atomization energy at 298.15 K (kcal/mol): -1724.36963164
Atomization enthalpy at 298.15 K (kcal/mol): -1734.445543653
Atomization free energy at 298.15 K (kcal/mol): -1592.474769948