Molecule SMILES: C1COc2c1n[nH]n2
Rotational constants A, B, C (GHz): 4.96133, 2.17212, 1.54126
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 58.82
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 757.5328
Zero-point vibrational energy (Hartree): 0.099264
Internal energy at 0 K (Hartree): -394.771117
Internal energy at 298.15 K (Hartree): -394.765067
Enthalpy at 298.15 K (Hartree): -394.764123
Free energy at 298.15 K (Hartree): -394.801775
Heat capacity at 298.15 K (cal/mol K): 22.141
Atomization energy at 0 K (kcal/mol): -1296.748603518
Atomization energy at 298.15 K (kcal/mol): -1304.505869776
Atomization enthalpy at 298.15 K (kcal/mol): -1311.617429273
Atomization free energy at 298.15 K (kcal/mol): -1208.3620783411