Molecule SMILES: CC1=CC(=N)OCC=C1
Rotational constants A, B, C (GHz): 2.40455, 1.59116, 1.01018
Dipole moment mu (Debye): 3.4971
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1177.1386
Zero-point vibrational energy (Hartree): 0.148871
Internal energy at 0 K (Hartree): -401.971202
Internal energy at 298.15 K (Hartree): -401.963021
Enthalpy at 298.15 K (Hartree): -401.962077
Free energy at 298.15 K (Hartree): -402.003963
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1815.321413609
Atomization energy at 298.15 K (kcal/mol): -1826.1861044351
Atomization enthalpy at 298.15 K (kcal/mol): -1836.262016448
Atomization free energy at 298.15 K (kcal/mol): -1693.0017117481