Molecule SMILES: CCC1=C(COC1)C=O
Rotational constants A, B, C (GHz): 2.05059, 1.36422, 0.87486
Dipole moment mu (Debye): 3.931
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1336.5294
Zero-point vibrational energy (Hartree): 0.158131
Internal energy at 0 K (Hartree): -423.048571
Internal energy at 298.15 K (Hartree): -423.03918
Enthalpy at 298.15 K (Hartree): -423.038236
Free energy at 298.15 K (Hartree): -423.083854
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1875.7994760111
Atomization energy at 298.15 K (kcal/mol): -1886.7934336911
Atomization enthalpy at 298.15 K (kcal/mol): -1897.462341709
Atomization free energy at 298.15 K (kcal/mol): -1748.428954209