Molecule SMILES: c1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 6.98062, 2.21842, 1.70172
Dipole moment mu (Debye): 2.9043
Isotropic polarizability alpha (Bohr^3): 52.81
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 687.7705
Zero-point vibrational energy (Hartree): 0.092201
Internal energy at 0 K (Hartree): -356.724041
Internal energy at 298.15 K (Hartree): -356.71771
Enthalpy at 298.15 K (Hartree): -356.716766
Free energy at 298.15 K (Hartree): -356.753876
Heat capacity at 298.15 K (cal/mol K): 23.545
Atomization energy at 0 K (kcal/mol): -1171.056040782
Atomization energy at 298.15 K (kcal/mol): -1177.747796758
Atomization enthalpy at 298.15 K (kcal/mol): -1184.266987759
Atomization free energy at 298.15 K (kcal/mol): -1091.280194103