Molecule SMILES: C1OC2C3NC3CC2=C1
Rotational constants A, B, C (GHz): 3.34125, 1.65079, 1.33317
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 981.0897
Zero-point vibrational energy (Hartree): 0.150744
Internal energy at 0 K (Hartree): -401.926863
Internal energy at 298.15 K (Hartree): -401.920067
Enthalpy at 298.15 K (Hartree): -401.919123
Free energy at 298.15 K (Hartree): -401.958025
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1787.498292058
Atomization energy at 298.15 K (kcal/mol): -1799.2320828491
Atomization enthalpy at 298.15 K (kcal/mol): -1809.307994862
Atomization free energy at 298.15 K (kcal/mol): -1664.1752033061