Molecule SMILES: c1c2c([nH]cn2)no1
Rotational constants A, B, C (GHz): 5.5509, 2.27952, 1.61593
Dipole moment mu (Debye): 2.8529
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 696.2541
Zero-point vibrational energy (Hartree): 0.075762
Internal energy at 0 K (Hartree): -393.573283
Internal energy at 298.15 K (Hartree): -393.568098
Enthalpy at 298.15 K (Hartree): -393.567154
Free energy at 298.15 K (Hartree): -393.602404
Heat capacity at 298.15 K (cal/mol K): 20.246
Atomization energy at 0 K (kcal/mol): -1172.948607926
Atomization energy at 298.15 K (kcal/mol): -1179.471563981
Atomization enthalpy at 298.15 K (kcal/mol): -1185.397131468
Atomization free energy at 298.15 K (kcal/mol): -1096.968563188