Molecule SMILES: OC1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.3053, 1.98383, 1.29568
Dipole moment mu (Debye): 2.998
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 881.3078
Zero-point vibrational energy (Hartree): 0.106356
Internal energy at 0 K (Hartree): -419.708062
Internal energy at 298.15 K (Hartree): -419.700751
Enthalpy at 298.15 K (Hartree): -419.699806
Free energy at 298.15 K (Hartree): -419.739818
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1429.984451943
Atomization energy at 298.15 K (kcal/mol): -1437.8396096051
Atomization enthalpy at 298.15 K (kcal/mol): -1445.5435375981
Atomization free energy at 298.15 K (kcal/mol): -1336.0137241751