Molecule SMILES: CCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.22295, 1.30544, 1.23836
Dipole moment mu (Debye): 3.0167
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1012.7419
Zero-point vibrational energy (Hartree): 0.129202
Internal energy at 0 K (Hartree): -383.680886
Internal energy at 298.15 K (Hartree): -383.673431
Enthalpy at 298.15 K (Hartree): -383.672487
Free energy at 298.15 K (Hartree): -383.712825
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1549.264500208
Atomization energy at 298.15 K (kcal/mol): -1558.807029571
Atomization enthalpy at 298.15 K (kcal/mol): -1567.697577083
Atomization free energy at 298.15 K (kcal/mol): -1442.2936684871