Molecule SMILES: C1OC2CC11NC1C=C2
Rotational constants A, B, C (GHz): 2.50208, 2.24715, 1.61059
Dipole moment mu (Debye): 1.9672
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 879.9944
Zero-point vibrational energy (Hartree): 0.151465
Internal energy at 0 K (Hartree): -401.89532
Internal energy at 298.15 K (Hartree): -401.888964
Enthalpy at 298.15 K (Hartree): -401.88802
Free energy at 298.15 K (Hartree): -401.925548
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1767.7047756711
Atomization energy at 298.15 K (kcal/mol): -1779.7146704221
Atomization enthalpy at 298.15 K (kcal/mol): -1789.790582435
Atomization free energy at 298.15 K (kcal/mol): -1643.795593513