Molecule SMILES: c1[nH]c2c(n1)onn2
Rotational constants A, B, C (GHz): 5.61066, 2.35262, 1.65758
Dipole moment mu (Debye): 5.3802
Isotropic polarizability alpha (Bohr^3): 54.42
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 670.141
Zero-point vibrational energy (Hartree): 0.06318
Internal energy at 0 K (Hartree): -409.614632
Internal energy at 298.15 K (Hartree): -409.609409
Enthalpy at 298.15 K (Hartree): -409.608465
Free energy at 298.15 K (Hartree): -409.64381
Heat capacity at 298.15 K (cal/mol K): 19.827
Atomization energy at 0 K (kcal/mol): -1050.291306223
Atomization energy at 298.15 K (kcal/mol): -1055.901236683
Atomization enthalpy at 298.15 K (kcal/mol): -1061.233808165
Atomization free energy at 298.15 K (kcal/mol): -980.724403465