Molecule SMILES: OCC(O)C1=CC=CN1
Rotational constants A, B, C (GHz): 4.17799, 0.9729, 0.81594
Dipole moment mu (Debye): 2.5323
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1366.5461
Zero-point vibrational energy (Hartree): 0.149002
Internal energy at 0 K (Hartree): -439.112929
Internal energy at 298.15 K (Hartree): -439.104277
Enthalpy at 298.15 K (Hartree): -439.103333
Free energy at 298.15 K (Hartree): -439.14694
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1767.5805288891
Atomization energy at 298.15 K (kcal/mol): -1778.149035467
Atomization enthalpy at 298.15 K (kcal/mol): -1788.22494748
Atomization free energy at 298.15 K (kcal/mol): -1645.789189606