Molecule SMILES: C1OCC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 3.61368, 1.48632, 1.2088
Dipole moment mu (Debye): 2.2316
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1034.304
Zero-point vibrational energy (Hartree): 0.150167
Internal energy at 0 K (Hartree): -401.883471
Internal energy at 298.15 K (Hartree): -401.876537
Enthalpy at 298.15 K (Hartree): -401.875592
Free energy at 298.15 K (Hartree): -401.914616
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1760.26942153
Atomization energy at 298.15 K (kcal/mol): -1771.9166160791
Atomization enthalpy at 298.15 K (kcal/mol): -1781.991900583
Atomization free energy at 298.15 K (kcal/mol): -1636.9356651251