Molecule SMILES: c1coc2c1cncn2
Rotational constants A, B, C (GHz): 4.14966, 1.73512, 1.22352
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 913.6391
Zero-point vibrational energy (Hartree): 0.094001
Internal energy at 0 K (Hartree): -415.684991
Internal energy at 298.15 K (Hartree): -415.679348
Enthalpy at 298.15 K (Hartree): -415.678403
Free energy at 298.15 K (Hartree): -415.714958
Heat capacity at 298.15 K (cal/mol K): 22.537
Atomization energy at 0 K (kcal/mol): -1487.8025036941
Atomization energy at 298.15 K (kcal/mol): -1495.816421133
Atomization enthalpy at 298.15 K (kcal/mol): -1502.926725612
Atomization free energy at 298.15 K (kcal/mol): -1396.8488391981