Molecule SMILES: CC12OC3C=CC1NC23
Rotational constants A, B, C (GHz): 2.81941, 1.96943, 1.6869
Dipole moment mu (Debye): 1.1814
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 888.8068
Zero-point vibrational energy (Hartree): 0.149642
Internal energy at 0 K (Hartree): -401.904339
Internal energy at 298.15 K (Hartree): -401.897542
Enthalpy at 298.15 K (Hartree): -401.896598
Free energy at 298.15 K (Hartree): -401.93497
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1773.3642793421
Atomization energy at 298.15 K (kcal/mol): -1785.097442624
Atomization enthalpy at 298.15 K (kcal/mol): -1795.173354637
Atomization free energy at 298.15 K (kcal/mol): -1649.7079833111