Molecule SMILES: C1C2OC2C2=C1NC=C2
Rotational constants A, B, C (GHz): 3.9754, 1.55678, 1.21366
Dipole moment mu (Debye): 3.0448
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 985.2665
Zero-point vibrational energy (Hartree): 0.127785
Internal energy at 0 K (Hartree): -400.764355
Internal energy at 298.15 K (Hartree): -400.757903
Enthalpy at 298.15 K (Hartree): -400.756959
Free energy at 298.15 K (Hartree): -400.794981
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1685.8656794001
Atomization energy at 298.15 K (kcal/mol): -1696.038227799
Atomization enthalpy at 298.15 K (kcal/mol): -1704.928147802
Atomization free energy at 298.15 K (kcal/mol): -1575.577207596