Molecule SMILES: C1OCC2=C1CC1NC21
Rotational constants A, B, C (GHz): 3.71972, 1.42643, 1.13075
Dipole moment mu (Debye): 2.7477
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1075.1286
Zero-point vibrational energy (Hartree): 0.150667
Internal energy at 0 K (Hartree): -401.924667
Internal energy at 298.15 K (Hartree): -401.917627
Enthalpy at 298.15 K (Hartree): -401.916683
Free energy at 298.15 K (Hartree): -401.956181
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1786.1202822941
Atomization energy at 298.15 K (kcal/mol): -1797.700960889
Atomization enthalpy at 298.15 K (kcal/mol): -1807.776872902
Atomization free energy at 298.15 K (kcal/mol): -1663.0180767101