Molecule SMILES: O=CC1COCCCO1
Rotational constants A, B, C (GHz): 3.11017, 1.17952, 0.92108
Dipole moment mu (Debye): 3.0695
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1261.5223
Zero-point vibrational energy (Hartree): 0.15901
Internal energy at 0 K (Hartree): -460.15878
Internal energy at 298.15 K (Hartree): -460.150132
Enthalpy at 298.15 K (Hartree): -460.149187
Free energy at 298.15 K (Hartree): -460.192618
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1808.2807626291
Atomization energy at 298.15 K (kcal/mol): -1819.740331987
Atomization enthalpy at 298.15 K (kcal/mol): -1830.408612496
Atomization free energy at 298.15 K (kcal/mol): -1679.74746665