Molecule SMILES: C1COc2c1[nH]nn2
Rotational constants A, B, C (GHz): 5.00088, 2.13585, 1.52814
Dipole moment mu (Debye): 5.8562
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 762.2604
Zero-point vibrational energy (Hartree): 0.099044
Internal energy at 0 K (Hartree): -394.759431
Internal energy at 298.15 K (Hartree): -394.753524
Enthalpy at 298.15 K (Hartree): -394.75258
Free energy at 298.15 K (Hartree): -394.789735
Heat capacity at 298.15 K (cal/mol K): 21.935
Atomization energy at 0 K (kcal/mol): -1289.4155333441
Atomization energy at 298.15 K (kcal/mol): -1297.2625333891
Atomization enthalpy at 298.15 K (kcal/mol): -1304.3740928861
Atomization free energy at 298.15 K (kcal/mol): -1200.8068699811