Molecule SMILES: CC(=N)OC1=CC=CO1
Rotational constants A, B, C (GHz): 4.68775, 1.00132, 0.95986
Dipole moment mu (Debye): 1.4998
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1261.9887
Zero-point vibrational energy (Hartree): 0.123782
Internal energy at 0 K (Hartree): -437.917613
Internal energy at 298.15 K (Hartree): -437.909321
Enthalpy at 298.15 K (Hartree): -437.908377
Free energy at 298.15 K (Hartree): -437.952076
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1645.3606009591
Atomization energy at 298.15 K (kcal/mol): -1654.377905289
Atomization enthalpy at 298.15 K (kcal/mol): -1663.267825292
Atomization free energy at 298.15 K (kcal/mol): -1537.223857516