Molecule SMILES: Cc1cnc(o1)N
Rotational constants A, B, C (GHz): 6.80587, 2.19976, 1.68265
Dipole moment mu (Debye): 1.9777
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 716.5148
Zero-point vibrational energy (Hartree): 0.103202
Internal energy at 0 K (Hartree): -340.679724
Internal energy at 298.15 K (Hartree): -340.673242
Enthalpy at 298.15 K (Hartree): -340.672298
Free energy at 298.15 K (Hartree): -340.709771
Heat capacity at 298.15 K (cal/mol K): 23.815
Atomization energy at 0 K (kcal/mol): -1291.8508957731
Atomization energy at 298.15 K (kcal/mol): -1299.337078143
Atomization enthalpy at 298.15 K (kcal/mol): -1306.449265149
Atomization free energy at 298.15 K (kcal/mol): -1205.830707035