Molecule SMILES: c1cn2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.62813, 2.42793, 1.6962
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 56.4
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 674.825
Zero-point vibrational energy (Hartree): 0.0759
Internal energy at 0 K (Hartree): -393.590403
Internal energy at 298.15 K (Hartree): -393.58536
Enthalpy at 298.15 K (Hartree): -393.584416
Free energy at 298.15 K (Hartree): -393.61948
Heat capacity at 298.15 K (cal/mol K): 19.445
Atomization energy at 0 K (kcal/mol): -1183.691562006
Atomization energy at 298.15 K (kcal/mol): -1190.303624339
Atomization enthalpy at 298.15 K (kcal/mol): -1196.229191826
Atomization free energy at 298.15 K (kcal/mol): -1107.683906872