Molecule SMILES: NC1C(CO)NC1C#N
Rotational constants A, B, C (GHz): 2.91994, 1.05116, 0.92898
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1291.9965
Zero-point vibrational energy (Hartree): 0.148826
Internal energy at 0 K (Hartree): -435.238316
Internal energy at 298.15 K (Hartree): -435.229036
Enthalpy at 298.15 K (Hartree): -435.228092
Free energy at 298.15 K (Hartree): -435.273381
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1685.386890033
Atomization energy at 298.15 K (kcal/mol): -1695.56069345
Atomization enthalpy at 298.15 K (kcal/mol): -1705.636605463
Atomization free energy at 298.15 K (kcal/mol): -1563.89675507