Molecule SMILES: CC12NC1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.0877, 1.78069, 1.6587
Dipole moment mu (Debye): 1.7355
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 903.8201
Zero-point vibrational energy (Hartree): 0.149312
Internal energy at 0 K (Hartree): -401.901157
Internal energy at 298.15 K (Hartree): -401.894259
Enthalpy at 298.15 K (Hartree): -401.893315
Free energy at 298.15 K (Hartree): -401.931933
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1771.367545704
Atomization energy at 298.15 K (kcal/mol): -1783.037330577
Atomization enthalpy at 298.15 K (kcal/mol): -1793.11324259
Atomization free energy at 298.15 K (kcal/mol): -1647.802238478