Molecule SMILES: CC12OC3C1C2C31CO1
Rotational constants A, B, C (GHz): 4.04724, 1.3304, 1.30618
Dipole moment mu (Debye): 3.2081
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1032.2729
Zero-point vibrational energy (Hartree): 0.13482
Internal energy at 0 K (Hartree): -421.735437
Internal energy at 298.15 K (Hartree): -421.728087
Enthalpy at 298.15 K (Hartree): -421.727143
Free energy at 298.15 K (Hartree): -421.766922
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1679.6476927191
Atomization energy at 298.15 K (kcal/mol): -1690.1452907801
Atomization enthalpy at 298.15 K (kcal/mol): -1699.628206788
Atomization free energy at 298.15 K (kcal/mol): -1563.2648535071