Molecule SMILES: C1OC11C=CC2NC12
Rotational constants A, B, C (GHz): 4.25016, 2.03282, 1.64086
Dipole moment mu (Debye): 1.4103
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 788.9177
Zero-point vibrational energy (Hartree): 0.12028
Internal energy at 0 K (Hartree): -362.614242
Internal energy at 298.15 K (Hartree): -362.608084
Enthalpy at 298.15 K (Hartree): -362.607139
Free energy at 298.15 K (Hartree): -362.644302
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1495.516471831
Atomization energy at 298.15 K (kcal/mol): -1504.984327623
Atomization enthalpy at 298.15 K (kcal/mol): -1513.281251621
Atomization free energy at 298.15 K (kcal/mol): -1393.999948338