Molecule SMILES: c1cnc2cocc2n1
Rotational constants A, B, C (GHz): 4.0262, 1.73125, 1.21067
Dipole moment mu (Debye): 0.1166
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 920.1879
Zero-point vibrational energy (Hartree): 0.093204
Internal energy at 0 K (Hartree): -415.650976
Internal energy at 298.15 K (Hartree): -415.645249
Enthalpy at 298.15 K (Hartree): -415.644305
Free energy at 298.15 K (Hartree): -415.680987
Heat capacity at 298.15 K (cal/mol K): 23.065
Atomization energy at 0 K (kcal/mol): -1466.4577850591
Atomization energy at 298.15 K (kcal/mol): -1474.418991742
Atomization enthalpy at 298.15 K (kcal/mol): -1481.52992373
Atomization free energy at 298.15 K (kcal/mol): -1375.531730959