Molecule SMILES: O=C1NC2=CCCC2O1
Rotational constants A, B, C (GHz): 4.38958, 1.30917, 1.06162
Dipole moment mu (Debye): 4.1449
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1086.956
Zero-point vibrational energy (Hartree): 0.127587
Internal energy at 0 K (Hartree): -437.94889
Internal energy at 298.15 K (Hartree): -437.942089
Enthalpy at 298.15 K (Hartree): -437.941145
Free energy at 298.15 K (Hartree): -437.980131
Heat capacity at 298.15 K (cal/mol K): 26.976
Atomization energy at 0 K (kcal/mol): -1664.9871999521
Atomization energy at 298.15 K (kcal/mol): -1674.940120201
Atomization enthalpy at 298.15 K (kcal/mol): -1683.830040204
Atomization free energy at 298.15 K (kcal/mol): -1554.828622511