Molecule SMILES: OC1COC2=CON=C12
Rotational constants A, B, C (GHz): 3.12879, 1.62996, 1.16936
Dipole moment mu (Debye): 2.551
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 983.7385
Zero-point vibrational energy (Hartree): 0.102171
Internal energy at 0 K (Hartree): -473.788719
Internal energy at 298.15 K (Hartree): -473.781703
Enthalpy at 298.15 K (Hartree): -473.780759
Free energy at 298.15 K (Hartree): -473.820473
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1428.1452230641
Atomization energy at 298.15 K (kcal/mol): -1436.185495881
Atomization enthalpy at 298.15 K (kcal/mol): -1443.889423874
Atomization free energy at 298.15 K (kcal/mol): -1331.42349584