Molecule SMILES: CC1=Cc2cnnn2C1
Rotational constants A, B, C (GHz): 5.21492, 1.24738, 1.01938
Dipole moment mu (Debye): 5.5737
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1127.8089
Zero-point vibrational energy (Hartree): 0.126856
Internal energy at 0 K (Hartree): -396.944687
Internal energy at 298.15 K (Hartree): -396.937566
Enthalpy at 298.15 K (Hartree): -396.936622
Free energy at 298.15 K (Hartree): -396.976218
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1638.150522549
Atomization energy at 298.15 K (kcal/mol): -1647.9026399181
Atomization enthalpy at 298.15 K (kcal/mol): -1656.792559921
Atomization free energy at 298.15 K (kcal/mol): -1528.0697562241