Molecule SMILES: C1CN=C(C(=O)C1=O)N
Rotational constants A, B, C (GHz): 2.34907, 1.79806, 1.06009
Dipole moment mu (Debye): 2.9789
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.1388
Electronic spatial extent r2 (Bohr^2): 1067.9523
Zero-point vibrational energy (Hartree): 0.112801
Internal energy at 0 K (Hartree): -453.985894
Internal energy at 298.15 K (Hartree): -453.977555
Enthalpy at 298.15 K (Hartree): -453.976611
Free energy at 298.15 K (Hartree): -454.01919
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1539.603371644
Atomization energy at 298.15 K (kcal/mol): -1547.702002798
Atomization enthalpy at 298.15 K (kcal/mol): -1555.998926796
Atomization free energy at 298.15 K (kcal/mol): -1437.111699165