Molecule SMILES: CCC(O)C1CC1O
Rotational constants A, B, C (GHz): 3.86617, 1.23411, 1.04792
Dipole moment mu (Debye): 2.705
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1183.8502
Zero-point vibrational energy (Hartree): 0.175971
Internal energy at 0 K (Hartree): -386.124468
Internal energy at 298.15 K (Hartree): -386.115413
Enthalpy at 298.15 K (Hartree): -386.114469
Free energy at 298.15 K (Hartree): -386.157982
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1826.930957618
Atomization energy at 298.15 K (kcal/mol): -1839.023683557
Atomization enthalpy at 298.15 K (kcal/mol): -1850.286215089
Atomization free energy at 298.15 K (kcal/mol): -1694.206529028