Molecule SMILES: c1cc(oc1)CCC=O
Rotational constants A, B, C (GHz): 6.092, 0.70263, 0.66432
Dipole moment mu (Debye): 2.6397
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1630.4597
Zero-point vibrational energy (Hartree): 0.135382
Internal energy at 0 K (Hartree): -421.866251
Internal energy at 298.15 K (Hartree): -421.857708
Enthalpy at 298.15 K (Hartree): -421.856764
Free energy at 298.15 K (Hartree): -421.901259
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1761.734655045
Atomization energy at 298.15 K (kcal/mol): -1771.483634869
Atomization enthalpy at 298.15 K (kcal/mol): -1780.966550877
Atomization free energy at 298.15 K (kcal/mol): -1647.5625300401