Molecule SMILES: CC1CC23COC12CO3
Rotational constants A, B, C (GHz): 2.69802, 1.69901, 1.52123
Dipole moment mu (Debye): 1.3474
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 976.6463
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -422.934953
Internal energy at 298.15 K (Hartree): -422.927169
Enthalpy at 298.15 K (Hartree): -422.926225
Free energy at 298.15 K (Hartree): -422.966893
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1804.5031584491
Atomization energy at 298.15 K (kcal/mol): -1816.5055230921
Atomization enthalpy at 298.15 K (kcal/mol): -1827.17443111
Atomization free energy at 298.15 K (kcal/mol): -1675.0348740601