Molecule SMILES: CC1OC(=O)C1CCO
Rotational constants A, B, C (GHz): 2.48158, 1.04134, 0.79826
Dipole moment mu (Debye): 3.3197
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1435.6523
Zero-point vibrational energy (Hartree): 0.158039
Internal energy at 0 K (Hartree): -460.190345
Internal energy at 298.15 K (Hartree): -460.180729
Enthalpy at 298.15 K (Hartree): -460.179785
Free energy at 298.15 K (Hartree): -460.225543
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1828.0880842141
Atomization energy at 298.15 K (kcal/mol): -1838.94022486
Atomization enthalpy at 298.15 K (kcal/mol): -1849.609132878
Atomization free energy at 298.15 K (kcal/mol): -1700.4082004751