Molecule SMILES: c1coc2n1cnn2
Rotational constants A, B, C (GHz): 5.68934, 2.36666, 1.67139
Dipole moment mu (Debye): 6.2512
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 681.1321
Zero-point vibrational energy (Hartree): 0.075479
Internal energy at 0 K (Hartree): -393.582233
Internal energy at 298.15 K (Hartree): -393.577159
Enthalpy at 298.15 K (Hartree): -393.576215
Free energy at 298.15 K (Hartree): -393.611318
Heat capacity at 298.15 K (cal/mol K): 19.678
Atomization energy at 0 K (kcal/mol): -1178.564813476
Atomization energy at 298.15 K (kcal/mol): -1185.15742303
Atomization enthalpy at 298.15 K (kcal/mol): -1191.082990517
Atomization free energy at 298.15 K (kcal/mol): -1102.562178414