Molecule SMILES: CC12OC1C=CC1NC21
Rotational constants A, B, C (GHz): 2.66351, 1.83978, 1.35839
Dipole moment mu (Debye): 3.1128
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 987.9988
Zero-point vibrational energy (Hartree): 0.148926
Internal energy at 0 K (Hartree): -401.915019
Internal energy at 298.15 K (Hartree): -401.907624
Enthalpy at 298.15 K (Hartree): -401.90668
Free energy at 298.15 K (Hartree): -401.946421
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1780.066075462
Atomization energy at 298.15 K (kcal/mol): -1791.423988362
Atomization enthalpy at 298.15 K (kcal/mol): -1801.499900375
Atomization free energy at 298.15 K (kcal/mol): -1656.89358887