Molecule SMILES: CCC1(C)OC2(C)CC12
Rotational constants A, B, C (GHz): 2.91744, 1.1975, 1.11623
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1271.6513
Zero-point vibrational energy (Hartree): 0.203317
Internal energy at 0 K (Hartree): -388.271215
Internal energy at 298.15 K (Hartree): -388.261319
Enthalpy at 298.15 K (Hartree): -388.260375
Free energy at 298.15 K (Hartree): -388.30534
Heat capacity at 298.15 K (cal/mol K): 38.175
Atomization energy at 0 K (kcal/mol): -2151.501202742
Atomization energy at 298.15 K (kcal/mol): -2165.7331068621
Atomization enthalpy at 298.15 K (kcal/mol): -2178.7739989
Atomization free energy at 298.15 K (kcal/mol): -1996.918125646