Molecule SMILES: CCC1=C(COC1=O)C
Rotational constants A, B, C (GHz): 1.97086, 1.68345, 0.98014
Dipole moment mu (Debye): 4.88
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1235.5978
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -423.097289
Internal energy at 298.15 K (Hartree): -423.088036
Enthalpy at 298.15 K (Hartree): -423.087092
Free energy at 298.15 K (Hartree): -423.131703
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1906.3704594731
Atomization energy at 298.15 K (kcal/mol): -1917.4510133951
Atomization enthalpy at 298.15 K (kcal/mol): -1928.119921413
Atomization free energy at 298.15 K (kcal/mol): -1778.4546323501