Molecule SMILES: COC(=O)CCC1CC1
Rotational constants A, B, C (GHz): 5.67679, 0.60798, 0.57747
Dipole moment mu (Debye): 1.6059
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1962.6696
Zero-point vibrational energy (Hartree): 0.180907
Internal energy at 0 K (Hartree): -424.251818
Internal energy at 298.15 K (Hartree): -424.241571
Enthalpy at 298.15 K (Hartree): -424.240627
Free energy at 298.15 K (Hartree): -424.288967
Heat capacity at 298.15 K (cal/mol K): 35.727
Atomization energy at 0 K (kcal/mol): -2002.9961778201
Atomization energy at 298.15 K (kcal/mol): -2015.2300932841
Atomization enthalpy at 298.15 K (kcal/mol): -2027.084993312
Atomization free energy at 298.15 K (kcal/mol): -1863.42562604