Molecule SMILES: CCNC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.05369, 1.02277, 0.85449
Dipole moment mu (Debye): 4.2976
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1401.6134
Zero-point vibrational energy (Hartree): 0.158951
Internal energy at 0 K (Hartree): -419.161332
Internal energy at 298.15 K (Hartree): -419.152367
Enthalpy at 298.15 K (Hartree): -419.151423
Free energy at 298.15 K (Hartree): -419.195779
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1785.682908521
Atomization energy at 298.15 K (kcal/mol): -1796.9435575261
Atomization enthalpy at 298.15 K (kcal/mol): -1807.612465544
Atomization free energy at 298.15 K (kcal/mol): -1657.427599029