Molecule SMILES: CN=C1N=CNN=C1C
Rotational constants A, B, C (GHz): 2.56415, 1.6066, 0.9998
Dipole moment mu (Debye): 3.2569
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1162.8742
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -414.203639
Internal energy at 298.15 K (Hartree): -414.194932
Enthalpy at 298.15 K (Hartree): -414.193987
Free energy at 298.15 K (Hartree): -414.237586
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1651.698441859
Atomization energy at 298.15 K (kcal/mol): -1661.343255189
Atomization enthalpy at 298.15 K (kcal/mol): -1670.825543688
Atomization free energy at 298.15 K (kcal/mol): -1536.140149473