Molecule SMILES: CC1CN=C(N)NC1=O
Rotational constants A, B, C (GHz): 2.99099, 1.36078, 0.96909
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1198.2582
Zero-point vibrational energy (Hartree): 0.149705
Internal energy at 0 K (Hartree): -435.335276
Internal energy at 298.15 K (Hartree): -435.326719
Enthalpy at 298.15 K (Hartree): -435.325775
Free energy at 298.15 K (Hartree): -435.368304
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1746.230162673
Atomization energy at 298.15 K (kcal/mol): -1756.8576550971
Atomization enthalpy at 298.15 K (kcal/mol): -1766.93356711
Atomization free energy at 298.15 K (kcal/mol): -1623.4617918771