Molecule SMILES: OCCC1CC1OC=O
Rotational constants A, B, C (GHz): 3.17001, 0.71659, 0.62867
Dipole moment mu (Debye): 5.1271
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1751.9735
Zero-point vibrational energy (Hartree): 0.156937
Internal energy at 0 K (Hartree): -460.158165
Internal energy at 298.15 K (Hartree): -460.148182
Enthalpy at 298.15 K (Hartree): -460.147238
Free energy at 298.15 K (Hartree): -460.194591
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1807.8948445941
Atomization energy at 298.15 K (kcal/mol): -1818.5166894371
Atomization enthalpy at 298.15 K (kcal/mol): -1829.185597455
Atomization free energy at 298.15 K (kcal/mol): -1680.985541907