Molecule SMILES: CCC1=CC(=O)OC1
Rotational constants A, B, C (GHz): 5.44501, 1.23352, 1.08544
Dipole moment mu (Debye): 5.4405
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1089.5426
Zero-point vibrational energy (Hartree): 0.130961
Internal energy at 0 K (Hartree): -383.799137
Internal energy at 298.15 K (Hartree): -383.791532
Enthalpy at 298.15 K (Hartree): -383.790588
Free energy at 298.15 K (Hartree): -383.831695
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1623.468066967
Atomization energy at 298.15 K (kcal/mol): -1632.9164699801
Atomization enthalpy at 298.15 K (kcal/mol): -1641.807017492
Atomization free energy at 298.15 K (kcal/mol): -1516.8856633171