Molecule SMILES: CC1CCCOC(=O)O1
Rotational constants A, B, C (GHz): 2.05392, 1.86172, 1.13071
Dipole moment mu (Debye): 4.9978
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1113.022
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -460.210429
Internal energy at 298.15 K (Hartree): -460.20195
Enthalpy at 298.15 K (Hartree): -460.201006
Free energy at 298.15 K (Hartree): -460.244198
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1840.6909749701
Atomization energy at 298.15 K (kcal/mol): -1852.2565933491
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9255013671
Atomization free energy at 298.15 K (kcal/mol): -1712.11438087