Molecule SMILES: OC1CC1N1N=CC=N1
Rotational constants A, B, C (GHz): 3.92527, 1.27729, 1.09354
Dipole moment mu (Debye): 1.3724
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1094.2366
Zero-point vibrational energy (Hartree): 0.126424
Internal energy at 0 K (Hartree): -434.045626
Internal energy at 298.15 K (Hartree): -434.038356
Enthalpy at 298.15 K (Hartree): -434.037412
Free energy at 298.15 K (Hartree): -434.077899
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1564.814800737
Atomization energy at 298.15 K (kcal/mol): -1574.472791756
Atomization enthalpy at 298.15 K (kcal/mol): -1583.362711759
Atomization free energy at 298.15 K (kcal/mol): -1454.9436224181