Molecule SMILES: c1cnc-2cncoc12
Rotational constants A, B, C (GHz): 4.04285, 1.75091, 1.22177
Dipole moment mu (Debye): 2.4469
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 914.4926
Zero-point vibrational energy (Hartree): 0.093264
Internal energy at 0 K (Hartree): -415.651045
Internal energy at 298.15 K (Hartree): -415.645245
Enthalpy at 298.15 K (Hartree): -415.6443
Free energy at 298.15 K (Hartree): -415.681146
Heat capacity at 298.15 K (cal/mol K): 23.038
Atomization energy at 0 K (kcal/mol): -1466.50108318
Atomization energy at 298.15 K (kcal/mol): -1474.416481706
Atomization enthalpy at 298.15 K (kcal/mol): -1481.526786185
Atomization free energy at 298.15 K (kcal/mol): -1375.6315048901