Molecule SMILES: CCC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 1.76293, 1.71593, 1.2174
Dipole moment mu (Debye): 3.3839
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1110.7044
Zero-point vibrational energy (Hartree): 0.134161
Internal energy at 0 K (Hartree): -458.996891
Internal energy at 298.15 K (Hartree): -458.987784
Enthalpy at 298.15 K (Hartree): -458.98684
Free energy at 298.15 K (Hartree): -459.031439
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1707.0365780421
Atomization energy at 298.15 K (kcal/mol): -1716.431015281
Atomization enthalpy at 298.15 K (kcal/mol): -1725.913931289
Atomization free energy at 298.15 K (kcal/mol): -1592.319775225