Molecule SMILES: C1CN=C(N(C1)C=O)N
Rotational constants A, B, C (GHz): 2.44033, 1.57616, 1.00441
Dipole moment mu (Debye): 1.9823
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1157.4016
Zero-point vibrational energy (Hartree): 0.150893
Internal energy at 0 K (Hartree): -435.31743
Internal energy at 298.15 K (Hartree): -435.309333
Enthalpy at 298.15 K (Hartree): -435.308389
Free energy at 298.15 K (Hartree): -435.35013
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1735.031637059
Atomization energy at 298.15 K (kcal/mol): -1745.947783623
Atomization enthalpy at 298.15 K (kcal/mol): -1756.023695636
Atomization free energy at 298.15 K (kcal/mol): -1612.057443311