Molecule SMILES: CC1CN1C(=O)NC=N
Rotational constants A, B, C (GHz): 3.85061, 0.91496, 0.81033
Dipole moment mu (Debye): 2.6765
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1438.6141
Zero-point vibrational energy (Hartree): 0.147598
Internal energy at 0 K (Hartree): -435.286432
Internal energy at 298.15 K (Hartree): -435.277135
Enthalpy at 298.15 K (Hartree): -435.276191
Free energy at 298.15 K (Hartree): -435.321118
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1715.580113077
Atomization energy at 298.15 K (kcal/mol): -1725.743248841
Atomization enthalpy at 298.15 K (kcal/mol): -1735.819160854
Atomization free energy at 298.15 K (kcal/mol): -1593.852152203