Molecule SMILES: CCC1OCC(=O)C1C
Rotational constants A, B, C (GHz): 3.07105, 1.1336, 0.91935
Dipole moment mu (Debye): 2.0441
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1331.5999
Zero-point vibrational energy (Hartree): 0.181472
Internal energy at 0 K (Hartree): -424.258987
Internal energy at 298.15 K (Hartree): -424.249482
Enthalpy at 298.15 K (Hartree): -424.248538
Free energy at 298.15 K (Hartree): -424.293441
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -2007.4947898411
Atomization energy at 298.15 K (kcal/mol): -2020.194316983
Atomization enthalpy at 298.15 K (kcal/mol): -2032.049217011
Atomization free energy at 298.15 K (kcal/mol): -1866.233101306