Molecule SMILES: Cc1c2c(no1)CNC2
Rotational constants A, B, C (GHz): 3.24669, 1.48747, 1.04942
Dipole moment mu (Debye): 3.01
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1115.9025
Zero-point vibrational energy (Hartree): 0.138425
Internal energy at 0 K (Hartree): -417.999068
Internal energy at 298.15 K (Hartree): -417.991353
Enthalpy at 298.15 K (Hartree): -417.990408
Free energy at 298.15 K (Hartree): -418.031618
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1684.2034080591
Atomization energy at 298.15 K (kcal/mol): -1694.4713378261
Atomization enthalpy at 298.15 K (kcal/mol): -1703.953626325
Atomization free energy at 298.15 K (kcal/mol): -1568.128675766