Molecule SMILES: CN1N=CC(C)=NC1=N
Rotational constants A, B, C (GHz): 3.28986, 1.42458, 1.0065
Dipole moment mu (Debye): 2.7757
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1165.0905
Zero-point vibrational energy (Hartree): 0.136776
Internal energy at 0 K (Hartree): -414.20749
Internal energy at 298.15 K (Hartree): -414.199
Enthalpy at 298.15 K (Hartree): -414.198056
Free energy at 298.15 K (Hartree): -414.240821
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1654.114979018
Atomization energy at 298.15 K (kcal/mol): -1663.895961801
Atomization enthalpy at 298.15 K (kcal/mol): -1673.378877809
Atomization free energy at 298.15 K (kcal/mol): -1538.170141088