Molecule SMILES: CC(=N)Nc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.7533, 0.99162, 0.8247
Dipole moment mu (Debye): 3.8505
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1318.2626
Zero-point vibrational energy (Hartree): 0.126387
Internal energy at 0 K (Hartree): -430.250876
Internal energy at 298.15 K (Hartree): -430.242769
Enthalpy at 298.15 K (Hartree): -430.241825
Free energy at 298.15 K (Hartree): -430.284482
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1532.735913148
Atomization energy at 298.15 K (kcal/mol): -1541.868051625
Atomization enthalpy at 298.15 K (kcal/mol): -1550.757971628
Atomization free energy at 298.15 K (kcal/mol): -1423.34101416