Molecule SMILES: CC1(C)OC1CC1CC1
Rotational constants A, B, C (GHz): 3.97939, 0.80666, 0.77683
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1616.6059
Zero-point vibrational energy (Hartree): 0.203507
Internal energy at 0 K (Hartree): -388.271114
Internal energy at 298.15 K (Hartree): -388.260905
Enthalpy at 298.15 K (Hartree): -388.259961
Free energy at 298.15 K (Hartree): -388.306861
Heat capacity at 298.15 K (cal/mol K): 37.877
Atomization energy at 0 K (kcal/mol): -2151.4378243331
Atomization energy at 298.15 K (kcal/mol): -2165.473318136
Atomization enthalpy at 298.15 K (kcal/mol): -2178.514210174
Atomization free energy at 298.15 K (kcal/mol): -1997.872566835