Molecule SMILES: CC1CN2C1=NNC2=O
Rotational constants A, B, C (GHz): 3.66856, 1.33077, 1.04744
Dipole moment mu (Debye): 4.0338
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1120.5762
Zero-point vibrational energy (Hartree): 0.125996
Internal energy at 0 K (Hartree): -434.07564
Internal energy at 298.15 K (Hartree): -434.067641
Enthalpy at 298.15 K (Hartree): -434.066697
Free energy at 298.15 K (Hartree): -434.108987
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1583.648855863
Atomization energy at 298.15 K (kcal/mol): -1592.849392821
Atomization enthalpy at 298.15 K (kcal/mol): -1601.739312824
Atomization free energy at 298.15 K (kcal/mol): -1474.45162221