Molecule SMILES: CCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.31246, 1.29927, 1.08737
Dipole moment mu (Debye): 1.6079
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1125.3178
Zero-point vibrational energy (Hartree): 0.152104
Internal energy at 0 K (Hartree): -384.941483
Internal energy at 298.15 K (Hartree): -384.932709
Enthalpy at 298.15 K (Hartree): -384.931765
Free energy at 298.15 K (Hartree): -384.976519
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1712.4488431671
Atomization energy at 298.15 K (kcal/mol): -1722.940793647
Atomization enthalpy at 298.15 K (kcal/mol): -1733.017333169
Atomization free energy at 298.15 K (kcal/mol): -1594.050445047