Molecule SMILES: CC1=Cc2cncn2C1
Rotational constants A, B, C (GHz): 5.13181, 1.22965, 1.00435
Dipole moment mu (Debye): 4.3727
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1156.8677
Zero-point vibrational energy (Hartree): 0.139082
Internal energy at 0 K (Hartree): -380.925698
Internal energy at 298.15 K (Hartree): -380.918442
Enthalpy at 298.15 K (Hartree): -380.917498
Free energy at 298.15 K (Hartree): -380.957309
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1774.838925492
Atomization energy at 298.15 K (kcal/mol): -1785.3955093991
Atomization enthalpy at 298.15 K (kcal/mol): -1794.878425407
Atomization free energy at 298.15 K (kcal/mol): -1658.4309859201