Molecule SMILES: C1OC1C12CC1CO2
Rotational constants A, B, C (GHz): 5.01648, 1.56727, 1.41966
Dipole moment mu (Debye): 0.4712
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 898.2207
Zero-point vibrational energy (Hartree): 0.130303
Internal energy at 0 K (Hartree): -383.666007
Internal energy at 298.15 K (Hartree): -383.659088
Enthalpy at 298.15 K (Hartree): -383.658143
Free energy at 298.15 K (Hartree): -383.697415
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1539.927793797
Atomization energy at 298.15 K (kcal/mol): -1549.8066679841
Atomization enthalpy at 298.15 K (kcal/mol): -1558.696587987
Atomization free energy at 298.15 K (kcal/mol): -1432.6237547971