Molecule SMILES: OC1CNC2=C1OC=C2
Rotational constants A, B, C (GHz): 2.98028, 1.63437, 1.14268
Dipole moment mu (Debye): 2.1736
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1031.5112
Zero-point vibrational energy (Hartree): 0.126869
Internal energy at 0 K (Hartree): -437.890297
Internal energy at 298.15 K (Hartree): -437.882954
Enthalpy at 298.15 K (Hartree): -437.88201
Free energy at 298.15 K (Hartree): -437.922471
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1628.219565115
Atomization energy at 298.15 K (kcal/mol): -1637.8323754861
Atomization enthalpy at 298.15 K (kcal/mol): -1646.722295489
Atomization free energy at 298.15 K (kcal/mol): -1518.646453571