Molecule SMILES: CC1N=C(CO)NC1=N
Rotational constants A, B, C (GHz): 3.2552, 1.13454, 0.88268
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1302.1303
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -435.295965
Internal energy at 298.15 K (Hartree): -435.28682
Enthalpy at 298.15 K (Hartree): -435.285876
Free energy at 298.15 K (Hartree): -435.330092
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1721.5621563741
Atomization energy at 298.15 K (kcal/mol): -1731.820673506
Atomization enthalpy at 298.15 K (kcal/mol): -1741.896585519
Atomization free energy at 298.15 K (kcal/mol): -1599.483417969