Molecule SMILES: OC1C2CN2C1=N
Rotational constants A, B, C (GHz): 3.60275, 3.42134, 2.11899
Dipole moment mu (Debye): 4.2957
Isotropic polarizability alpha (Bohr^3): 55.15
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 620.7234
Zero-point vibrational energy (Hartree): 0.102267
Internal energy at 0 K (Hartree): -340.578657
Internal energy at 298.15 K (Hartree): -340.572451
Enthalpy at 298.15 K (Hartree): -340.571506
Free energy at 298.15 K (Hartree): -340.608586
Heat capacity at 298.15 K (cal/mol K): 23.075
Atomization energy at 0 K (kcal/mol): -1228.4304436701
Atomization energy at 298.15 K (kcal/mol): -1236.089818524
Atomization enthalpy at 298.15 K (kcal/mol): -1243.201378021
Atomization free energy at 298.15 K (kcal/mol): -1142.33620887