Molecule SMILES: CCC1(COC1)OC=O
Rotational constants A, B, C (GHz): 1.9283, 1.45762, 0.98852
Dipole moment mu (Debye): 3.6472
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1251.0485
Zero-point vibrational energy (Hartree): 0.157296
Internal energy at 0 K (Hartree): -460.161724
Internal energy at 298.15 K (Hartree): -460.152424
Enthalpy at 298.15 K (Hartree): -460.15148
Free energy at 298.15 K (Hartree): -460.196157
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1810.1281491251
Atomization energy at 298.15 K (kcal/mol): -1821.178582615
Atomization enthalpy at 298.15 K (kcal/mol): -1831.847490633
Atomization free energy at 298.15 K (kcal/mol): -1681.9682210011