Molecule SMILES: Cc1c(cncc1O)N
Rotational constants A, B, C (GHz): 2.28567, 1.8242, 1.0227
Dipole moment mu (Debye): 4.4832
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1118.782
Zero-point vibrational energy (Hartree): 0.137337
Internal energy at 0 K (Hartree): -418.070517
Internal energy at 298.15 K (Hartree): -418.06209
Enthalpy at 298.15 K (Hartree): -418.061146
Free energy at 298.15 K (Hartree): -418.103108
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1729.0382986
Atomization energy at 298.15 K (kcal/mol): -1738.859441959
Atomization enthalpy at 298.15 K (kcal/mol): -1748.342357967
Atomization free energy at 298.15 K (kcal/mol): -1612.989294176