Molecule SMILES: CCc1cnnn1C
Rotational constants A, B, C (GHz): 3.34567, 1.83821, 1.30729
Dipole moment mu (Debye): 4.9009
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 957.6007
Zero-point vibrational energy (Hartree): 0.143118
Internal energy at 0 K (Hartree): -360.05345
Internal energy at 298.15 K (Hartree): -360.045366
Enthalpy at 298.15 K (Hartree): -360.044422
Free energy at 298.15 K (Hartree): -360.086513
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1609.90571495
Atomization energy at 298.15 K (kcal/mol): -1619.941466387
Atomization enthalpy at 298.15 K (kcal/mol): -1629.425009904
Atomization free energy at 298.15 K (kcal/mol): -1496.5424490461