Molecule SMILES: CCC(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.32183, 1.11052, 0.81417
Dipole moment mu (Debye): 3.124
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1443.8605
Zero-point vibrational energy (Hartree): 0.180512
Internal energy at 0 K (Hartree): -424.213794
Internal energy at 298.15 K (Hartree): -424.203697
Enthalpy at 298.15 K (Hartree): -424.202753
Free energy at 298.15 K (Hartree): -424.250598
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1979.1357756041
Atomization energy at 298.15 K (kcal/mol): -1991.463817418
Atomization enthalpy at 298.15 K (kcal/mol): -2003.318717446
Atomization free energy at 298.15 K (kcal/mol): -1839.3487332191