Molecule SMILES: CCC1=CC(=O)COC1
Rotational constants A, B, C (GHz): 2.96376, 1.11966, 0.88139
Dipole moment mu (Debye): 3.9396
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1344.8022
Zero-point vibrational energy (Hartree): 0.159124
Internal energy at 0 K (Hartree): -423.056549
Internal energy at 298.15 K (Hartree): -423.04771
Enthalpy at 298.15 K (Hartree): -423.046766
Free energy at 298.15 K (Hartree): -423.090642
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1880.8057428131
Atomization energy at 298.15 K (kcal/mol): -1892.1460854611
Atomization enthalpy at 298.15 K (kcal/mol): -1902.814993479
Atomization free energy at 298.15 K (kcal/mol): -1752.6884853011