Molecule SMILES: OC1COCCC1C=O
Rotational constants A, B, C (GHz): 2.8009, 1.2338, 1.01196
Dipole moment mu (Debye): 2.7144
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1199.5174
Zero-point vibrational energy (Hartree): 0.159857
Internal energy at 0 K (Hartree): -460.174203
Internal energy at 298.15 K (Hartree): -460.165664
Enthalpy at 298.15 K (Hartree): -460.16472
Free energy at 298.15 K (Hartree): -460.207887
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1817.9588339361
Atomization energy at 298.15 K (kcal/mol): -1829.486801775
Atomization enthalpy at 298.15 K (kcal/mol): -1840.155709793
Atomization free energy at 298.15 K (kcal/mol): -1689.3289015711