Molecule SMILES: C1C2C=CC3OC3CN12
Rotational constants A, B, C (GHz): 3.14564, 1.63165, 1.2069
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1021.7016
Zero-point vibrational energy (Hartree): 0.149845
Internal energy at 0 K (Hartree): -401.897326
Internal energy at 298.15 K (Hartree): -401.890354
Enthalpy at 298.15 K (Hartree): -401.88941
Free energy at 298.15 K (Hartree): -401.928402
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1768.9635587251
Atomization energy at 298.15 K (kcal/mol): -1780.5869079321
Atomization enthalpy at 298.15 K (kcal/mol): -1790.662819945
Atomization free energy at 298.15 K (kcal/mol): -1645.5865041991