Molecule SMILES: C1OC2C=CC3NC3C12
Rotational constants A, B, C (GHz): 2.83422, 1.83901, 1.34596
Dipole moment mu (Debye): 3.2171
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 966.8644
Zero-point vibrational energy (Hartree): 0.151158
Internal energy at 0 K (Hartree): -401.907933
Internal energy at 298.15 K (Hartree): -401.901066
Enthalpy at 298.15 K (Hartree): -401.900122
Free energy at 298.15 K (Hartree): -401.939464
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1775.6195466881
Atomization energy at 298.15 K (kcal/mol): -1787.3087843401
Atomization enthalpy at 298.15 K (kcal/mol): -1797.384696353
Atomization free energy at 298.15 K (kcal/mol): -1652.528008757