Molecule SMILES: C1CCC(C1)OCC=O
Rotational constants A, B, C (GHz): 4.16355, 0.73861, 0.70813
Dipole moment mu (Debye): 2.9907
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1652.0026
Zero-point vibrational energy (Hartree): 0.181628
Internal energy at 0 K (Hartree): -424.240625
Internal energy at 298.15 K (Hartree): -424.231092
Enthalpy at 298.15 K (Hartree): -424.230147
Free energy at 298.15 K (Hartree): -424.277219
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1995.9724695831
Atomization energy at 298.15 K (kcal/mol): -2008.654426473
Atomization enthalpy at 298.15 K (kcal/mol): -2020.508698992
Atomization free energy at 298.15 K (kcal/mol): -1856.053650308