Molecule SMILES: CC1C2C1C1=CN=NN21
Rotational constants A, B, C (GHz): 5.09636, 1.22144, 1.12086
Dipole moment mu (Debye): 5.5
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1092.777
Zero-point vibrational energy (Hartree): 0.125959
Internal energy at 0 K (Hartree): -396.858087
Internal energy at 298.15 K (Hartree): -396.851109
Enthalpy at 298.15 K (Hartree): -396.850165
Free energy at 298.15 K (Hartree): -396.889509
Heat capacity at 298.15 K (cal/mol K): 26.983
Atomization energy at 0 K (kcal/mol): -1583.8082431491
Atomization energy at 298.15 K (kcal/mol): -1593.6500943051
Atomization enthalpy at 298.15 K (kcal/mol): -1602.540014308
Atomization free energy at 298.15 K (kcal/mol): -1473.6590783431