Molecule SMILES: CCC1OCC=C1C=O
Rotational constants A, B, C (GHz): 1.94408, 1.57866, 0.92373
Dipole moment mu (Debye): 2.9828
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1273.9709
Zero-point vibrational energy (Hartree): 0.158067
Internal energy at 0 K (Hartree): -423.049305
Internal energy at 298.15 K (Hartree): -423.040168
Enthalpy at 298.15 K (Hartree): -423.039224
Free energy at 298.15 K (Hartree): -423.083831
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1876.2600676171
Atomization energy at 298.15 K (kcal/mol): -1887.413412583
Atomization enthalpy at 298.15 K (kcal/mol): -1898.082320601
Atomization free energy at 298.15 K (kcal/mol): -1748.414521502