Molecule SMILES: OCC(O)C1=CC=NO1
Rotational constants A, B, C (GHz): 4.18938, 0.94344, 0.9145
Dipole moment mu (Debye): 1.9284
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1288.1805
Zero-point vibrational energy (Hartree): 0.124379
Internal energy at 0 K (Hartree): -475.005463
Internal energy at 298.15 K (Hartree): -474.997115
Enthalpy at 298.15 K (Hartree): -474.996171
Free energy at 298.15 K (Hartree): -475.039297
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1563.8114138461
Atomization energy at 298.15 K (kcal/mol): -1572.792950163
Atomization enthalpy at 298.15 K (kcal/mol): -1581.682870166
Atomization free energy at 298.15 K (kcal/mol): -1455.02394357