Molecule SMILES: O=CC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.36943, 1.51158, 1.01128
Dipole moment mu (Debye): 3.8831
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1150.5483
Zero-point vibrational energy (Hartree): 0.136131
Internal energy at 0 K (Hartree): -459.016135
Internal energy at 298.15 K (Hartree): -459.007896
Enthalpy at 298.15 K (Hartree): -459.006952
Free energy at 298.15 K (Hartree): -459.05003
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1719.1123612381
Atomization energy at 298.15 K (kcal/mol): -1729.0514762891
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5343922971
Atomization free energy at 298.15 K (kcal/mol): -1603.9857950441