Molecule SMILES: O=CNC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.10551, 1.09438, 0.97728
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1188.5928
Zero-point vibrational energy (Hartree): 0.12525
Internal energy at 0 K (Hartree): -437.8906
Internal energy at 298.15 K (Hartree): -437.882962
Enthalpy at 298.15 K (Hartree): -437.882018
Free energy at 298.15 K (Hartree): -437.923744
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1628.4097003421
Atomization energy at 298.15 K (kcal/mol): -1637.837395558
Atomization enthalpy at 298.15 K (kcal/mol): -1646.727315561
Atomization free energy at 298.15 K (kcal/mol): -1519.445272528