Molecule SMILES: CCC(O)C1OCC1C
Rotational constants A, B, C (GHz): 2.67636, 1.05803, 0.85705
Dipole moment mu (Debye): 1.1505
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1460.3748
Zero-point vibrational energy (Hartree): 0.203988
Internal energy at 0 K (Hartree): -425.41304
Internal energy at 298.15 K (Hartree): -425.402486
Enthalpy at 298.15 K (Hartree): -425.401542
Free energy at 298.15 K (Hartree): -425.4491
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -2103.8218139041
Atomization energy at 298.15 K (kcal/mol): -2117.640189593
Atomization enthalpy at 298.15 K (kcal/mol): -2130.681081631
Atomization free energy at 298.15 K (kcal/mol): -1950.196943051