Molecule SMILES: C1OC2CC3NC3C2=C1
Rotational constants A, B, C (GHz): 3.59737, 1.53313, 1.21092
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1028.2113
Zero-point vibrational energy (Hartree): 0.150659
Internal energy at 0 K (Hartree): -401.920122
Internal energy at 298.15 K (Hartree): -401.913291
Enthalpy at 298.15 K (Hartree): -401.912346
Free energy at 298.15 K (Hartree): -401.951372
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1783.268253889
Atomization energy at 298.15 K (kcal/mol): -1794.980081865
Atomization enthalpy at 298.15 K (kcal/mol): -1805.055366369
Atomization free energy at 298.15 K (kcal/mol): -1660.0003859291