Molecule SMILES: OC1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.79, 1.71875, 1.51815
Dipole moment mu (Debye): 0.9097
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 840.7025
Zero-point vibrational energy (Hartree): 0.130532
Internal energy at 0 K (Hartree): -383.675487
Internal energy at 298.15 K (Hartree): -383.668674
Enthalpy at 298.15 K (Hartree): -383.66773
Free energy at 298.15 K (Hartree): -383.705922
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1545.876579117
Atomization energy at 298.15 K (kcal/mol): -1555.821969258
Atomization enthalpy at 298.15 K (kcal/mol): -1564.71251677
Atomization free energy at 298.15 K (kcal/mol): -1437.9619738601