Molecule SMILES: CCC1CCOCC1=O
Rotational constants A, B, C (GHz): 2.80155, 1.23313, 0.92997
Dipole moment mu (Debye): 2.7321
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1307.2467
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -424.254782
Internal energy at 298.15 K (Hartree): -424.245723
Enthalpy at 298.15 K (Hartree): -424.244778
Free energy at 298.15 K (Hartree): -424.288778
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -2004.856114496
Atomization energy at 298.15 K (kcal/mol): -2017.8355106521
Atomization enthalpy at 298.15 K (kcal/mol): -2029.689783171
Atomization free energy at 298.15 K (kcal/mol): -1863.307026839