Molecule SMILES: C1C=CC(=NCCO)O1
Rotational constants A, B, C (GHz): 5.27065, 0.79311, 0.70719
Dipole moment mu (Debye): 5.0383
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1568.1114
Zero-point vibrational energy (Hartree): 0.148143
Internal energy at 0 K (Hartree): -439.099661
Internal energy at 298.15 K (Hartree): -439.091094
Enthalpy at 298.15 K (Hartree): -439.09015
Free energy at 298.15 K (Hartree): -439.134281
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1759.2547394771
Atomization energy at 298.15 K (kcal/mol): -1769.87658432
Atomization enthalpy at 298.15 K (kcal/mol): -1779.952496333
Atomization free energy at 298.15 K (kcal/mol): -1637.845553175