Molecule SMILES: CCC1(O)CCOC1=O
Rotational constants A, B, C (GHz): 2.24785, 1.51627, 1.31592
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1089.5174
Zero-point vibrational energy (Hartree): 0.158983
Internal energy at 0 K (Hartree): -460.215008
Internal energy at 298.15 K (Hartree): -460.206059
Enthalpy at 298.15 K (Hartree): -460.205115
Free energy at 298.15 K (Hartree): -460.248482
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1843.5643386811
Atomization energy at 298.15 K (kcal/mol): -1854.8350278301
Atomization enthalpy at 298.15 K (kcal/mol): -1865.503935848
Atomization free energy at 298.15 K (kcal/mol): -1714.8026294261