Molecule SMILES: OC1C2C3C2C2(O)C3C12
Rotational constants A, B, C (GHz): 3.33155, 1.58458, 1.37337
Dipole moment mu (Debye): 0.8018
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 953.6217
Zero-point vibrational energy (Hartree): 0.136534
Internal energy at 0 K (Hartree): -421.768107
Internal energy at 298.15 K (Hartree): -421.760993
Enthalpy at 298.15 K (Hartree): -421.760049
Free energy at 298.15 K (Hartree): -421.799154
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1700.1484117491
Atomization energy at 298.15 K (kcal/mol): -1710.794101934
Atomization enthalpy at 298.15 K (kcal/mol): -1720.277017942
Atomization free energy at 298.15 K (kcal/mol): -1583.490723595