Molecule SMILES: CC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.57131, 2.35543, 1.81218
Dipole moment mu (Debye): 1.6657
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 791.2946
Zero-point vibrational energy (Hartree): 0.155577
Internal energy at 0 K (Hartree): -347.77985
Internal energy at 298.15 K (Hartree): -347.773273
Enthalpy at 298.15 K (Hartree): -347.772329
Free energy at 298.15 K (Hartree): -347.810088
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1747.698533733
Atomization energy at 298.15 K (kcal/mol): -1759.5697489951
Atomization enthalpy at 298.15 K (kcal/mol): -1769.646288517
Atomization free energy at 298.15 K (kcal/mol): -1626.545371103