Molecule SMILES: CC(=N)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 5.05212, 0.99972, 0.84468
Dipole moment mu (Debye): 4.3325
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1303.3155
Zero-point vibrational energy (Hartree): 0.114145
Internal energy at 0 K (Hartree): -446.294566
Internal energy at 298.15 K (Hartree): -446.286217
Enthalpy at 298.15 K (Hartree): -446.285273
Free energy at 298.15 K (Hartree): -446.32969
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1411.547610014
Atomization energy at 298.15 K (kcal/mol): -1419.63871106
Atomization enthalpy at 298.15 K (kcal/mol): -1427.935635058
Atomization free energy at 298.15 K (kcal/mol): -1309.482643655