Molecule SMILES: CC12C3OC1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.05833, 1.58798, 1.30866
Dipole moment mu (Debye): 1.3392
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1007.0545
Zero-point vibrational energy (Hartree): 0.134966
Internal energy at 0 K (Hartree): -421.727811
Internal energy at 298.15 K (Hartree): -421.720374
Enthalpy at 298.15 K (Hartree): -421.71943
Free energy at 298.15 K (Hartree): -421.759518
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1674.862309085
Atomization energy at 298.15 K (kcal/mol): -1685.305313863
Atomization enthalpy at 298.15 K (kcal/mol): -1694.788229871
Atomization free energy at 298.15 K (kcal/mol): -1558.618776871