Molecule SMILES: CC1=CCCOC1=O
Rotational constants A, B, C (GHz): 3.13632, 2.17727, 1.35221
Dipole moment mu (Debye): 4.4519
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 899.7058
Zero-point vibrational energy (Hartree): 0.13139
Internal energy at 0 K (Hartree): -383.795426
Internal energy at 298.15 K (Hartree): -383.788066
Enthalpy at 298.15 K (Hartree): -383.787122
Free energy at 298.15 K (Hartree): -383.827011
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1621.1393810681
Atomization energy at 298.15 K (kcal/mol): -1630.7415237861
Atomization enthalpy at 298.15 K (kcal/mol): -1639.632071298
Atomization free energy at 298.15 K (kcal/mol): -1513.9464111611