Molecule SMILES: CC1=CNN=C1C1CN1
Rotational constants A, B, C (GHz): 2.90262, 1.34157, 0.98719
Dipole moment mu (Debye): 3.5779
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1205.1068
Zero-point vibrational energy (Hartree): 0.150105
Internal energy at 0 K (Hartree): -398.129618
Internal energy at 298.15 K (Hartree): -398.12123
Enthalpy at 298.15 K (Hartree): -398.120285
Free energy at 298.15 K (Hartree): -398.163383
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1753.853769514
Atomization energy at 298.15 K (kcal/mol): -1764.5879384681
Atomization enthalpy at 298.15 K (kcal/mol): -1774.663222972
Atomization free energy at 298.15 K (kcal/mol): -1631.8038965231