Molecule SMILES: C1Cc2c(non2)NC1
Rotational constants A, B, C (GHz): 3.47731, 1.58093, 1.12774
Dipole moment mu (Debye): 5.32
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1026.4517
Zero-point vibrational energy (Hartree): 0.127897
Internal energy at 0 K (Hartree): -434.044331
Internal energy at 298.15 K (Hartree): -434.037563
Enthalpy at 298.15 K (Hartree): -434.036619
Free energy at 298.15 K (Hartree): -434.075462
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1564.002176582
Atomization energy at 298.15 K (kcal/mol): -1573.975177119
Atomization enthalpy at 298.15 K (kcal/mol): -1582.865097122
Atomization free energy at 298.15 K (kcal/mol): -1453.414382985