Molecule SMILES: COC1CCC(=O)C1C
Rotational constants A, B, C (GHz): 3.03641, 1.15005, 0.92539
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1314.2739
Zero-point vibrational energy (Hartree): 0.181518
Internal energy at 0 K (Hartree): -424.254048
Internal energy at 298.15 K (Hartree): -424.244466
Enthalpy at 298.15 K (Hartree): -424.243522
Free energy at 298.15 K (Hartree): -424.288781
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -2004.3955228901
Atomization energy at 298.15 K (kcal/mol): -2017.0467318391
Atomization enthalpy at 298.15 K (kcal/mol): -2028.901631867
Atomization free energy at 298.15 K (kcal/mol): -1863.3089093661