Molecule SMILES: c1c2c([nH]n1)COC=N2
Rotational constants A, B, C (GHz): 3.8956, 1.6166, 1.15071
Dipole moment mu (Debye): 3.504
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 968.0801
Zero-point vibrational energy (Hartree): 0.105259
Internal energy at 0 K (Hartree): -432.888322
Internal energy at 298.15 K (Hartree): -432.881738
Enthalpy at 298.15 K (Hartree): -432.880794
Free energy at 298.15 K (Hartree): -432.920209
Heat capacity at 298.15 K (cal/mol K): 24.639
Atomization energy at 0 K (kcal/mol): -1466.4477449151
Atomization energy at 298.15 K (kcal/mol): -1474.75910162
Atomization enthalpy at 298.15 K (kcal/mol): -1482.463029613
Atomization free energy at 298.15 K (kcal/mol): -1369.7053098941