Molecule SMILES: CC1CN=C(N)C(=O)N1
Rotational constants A, B, C (GHz): 2.99908, 1.3657, 0.9739
Dipole moment mu (Debye): 2.1385
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1199.4772
Zero-point vibrational energy (Hartree): 0.149779
Internal energy at 0 K (Hartree): -435.327627
Internal energy at 298.15 K (Hartree): -435.319098
Enthalpy at 298.15 K (Hartree): -435.318154
Free energy at 298.15 K (Hartree): -435.360444
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1741.430346332
Atomization energy at 298.15 K (kcal/mol): -1752.075409008
Atomization enthalpy at 298.15 K (kcal/mol): -1762.151321021
Atomization free energy at 298.15 K (kcal/mol): -1618.529571137