Molecule SMILES: CN=C1OC2C3NC2C13
Rotational constants A, B, C (GHz): 5.35626, 1.18091, 1.09278
Dipole moment mu (Debye): 0.9031
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1125.0732
Zero-point vibrational energy (Hartree): 0.137712
Internal energy at 0 K (Hartree): -417.943642
Internal energy at 298.15 K (Hartree): -417.93643
Enthalpy at 298.15 K (Hartree): -417.935486
Free energy at 298.15 K (Hartree): -417.975725
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1649.4230942251
Atomization energy at 298.15 K (kcal/mol): -1660.006661019
Atomization enthalpy at 298.15 K (kcal/mol): -1669.489577027
Atomization free energy at 298.15 K (kcal/mol): -1533.055315229