Molecule SMILES: OC1C2C1C1C(O)CC21
Rotational constants A, B, C (GHz): 2.79737, 1.45146, 1.22122
Dipole moment mu (Debye): 2.5485
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1076.7926
Zero-point vibrational energy (Hartree): 0.159307
Internal energy at 0 K (Hartree): -422.952551
Internal energy at 298.15 K (Hartree): -422.944581
Enthalpy at 298.15 K (Hartree): -422.943637
Free energy at 298.15 K (Hartree): -422.984566
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1815.5460618311
Atomization energy at 298.15 K (kcal/mol): -1827.4317098001
Atomization enthalpy at 298.15 K (kcal/mol): -1838.1006178181
Atomization free energy at 298.15 K (kcal/mol): -1686.1248406171