Molecule SMILES: C1CC11C2OC1C21CO1
Rotational constants A, B, C (GHz): 3.50524, 1.43084, 1.17165
Dipole moment mu (Debye): 3.3227
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1057.1419
Zero-point vibrational energy (Hartree): 0.134648
Internal energy at 0 K (Hartree): -421.69327
Internal energy at 298.15 K (Hartree): -421.685942
Enthalpy at 298.15 K (Hartree): -421.684998
Free energy at 298.15 K (Hartree): -421.724836
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1653.1875207161
Atomization energy at 298.15 K (kcal/mol): -1663.698923975
Atomization enthalpy at 298.15 K (kcal/mol): -1673.1818399831
Atomization free energy at 298.15 K (kcal/mol): -1536.855509733