Molecule SMILES: CC12OC3COC1CC23
Rotational constants A, B, C (GHz): 2.73262, 1.89223, 1.67654
Dipole moment mu (Debye): 2.1274
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 915.9437
Zero-point vibrational energy (Hartree): 0.160782
Internal energy at 0 K (Hartree): -422.993603
Internal energy at 298.15 K (Hartree): -422.986563
Enthalpy at 298.15 K (Hartree): -422.985619
Free energy at 298.15 K (Hartree): -423.024519
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1841.3065612991
Atomization energy at 298.15 K (kcal/mol): -1853.7757926381
Atomization enthalpy at 298.15 K (kcal/mol): -1864.444700656
Atomization free energy at 298.15 K (kcal/mol): -1711.195707694