Molecule SMILES: COC1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.1853, 1.63691, 0.99857
Dipole moment mu (Debye): 3.1923
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1169.5105
Zero-point vibrational energy (Hartree): 0.133593
Internal energy at 0 K (Hartree): -458.990584
Internal energy at 298.15 K (Hartree): -458.981573
Enthalpy at 298.15 K (Hartree): -458.980629
Free energy at 298.15 K (Hartree): -459.02563
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1703.0788787791
Atomization energy at 298.15 K (kcal/mol): -1712.5335568821
Atomization enthalpy at 298.15 K (kcal/mol): -1722.0164728901
Atomization free energy at 298.15 K (kcal/mol): -1588.674575444