Molecule SMILES: c1coc2n1c(nn2)O
Rotational constants A, B, C (GHz): 3.68708, 1.74463, 1.18427
Dipole moment mu (Debye): 5.0936
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 919.3804
Zero-point vibrational energy (Hartree): 0.080058
Internal energy at 0 K (Hartree): -468.807328
Internal energy at 298.15 K (Hartree): -468.801086
Enthalpy at 298.15 K (Hartree): -468.800142
Free energy at 298.15 K (Hartree): -468.837897
Heat capacity at 298.15 K (cal/mol K): 24.213
Atomization energy at 0 K (kcal/mol): -1279.29004812
Atomization energy at 298.15 K (kcal/mol): -1286.038279906
Atomization enthalpy at 298.15 K (kcal/mol): -1292.556215889
Atomization free energy at 298.15 K (kcal/mol): -1194.835494337