Molecule SMILES: CCC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.59099, 1.41926, 1.04104
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1194.9449
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -423.071927
Internal energy at 298.15 K (Hartree): -423.063075
Enthalpy at 298.15 K (Hartree): -423.06213
Free energy at 298.15 K (Hartree): -423.106428
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1890.4555762151
Atomization energy at 298.15 K (kcal/mol): -1901.7877612461
Atomization enthalpy at 298.15 K (kcal/mol): -1912.4560417551
Atomization free energy at 298.15 K (kcal/mol): -1762.5943423751