Molecule SMILES: C1C=CCC2N=COC12
Rotational constants A, B, C (GHz): 3.36644, 1.58247, 1.13461
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1046.261
Zero-point vibrational energy (Hartree): 0.151548
Internal energy at 0 K (Hartree): -401.973151
Internal energy at 298.15 K (Hartree): -401.966405
Enthalpy at 298.15 K (Hartree): -401.96546
Free energy at 298.15 K (Hartree): -402.00413
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1816.54442865
Atomization energy at 298.15 K (kcal/mol): -1828.3095948911
Atomization enthalpy at 298.15 K (kcal/mol): -1838.384879395
Atomization free energy at 298.15 K (kcal/mol): -1693.106505751