Molecule SMILES: CCC1(C)COC11CC1
Rotational constants A, B, C (GHz): 2.53774, 1.23111, 1.17479
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1248.1645
Zero-point vibrational energy (Hartree): 0.203903
Internal energy at 0 K (Hartree): -388.264819
Internal energy at 298.15 K (Hartree): -388.254982
Enthalpy at 298.15 K (Hartree): -388.254038
Free energy at 298.15 K (Hartree): -388.299595
Heat capacity at 298.15 K (cal/mol K): 37.425
Atomization energy at 0 K (kcal/mol): -2147.487655178
Atomization energy at 298.15 K (kcal/mol): -2161.7565823291
Atomization enthalpy at 298.15 K (kcal/mol): -2174.797474367
Atomization free energy at 298.15 K (kcal/mol): -1993.3130864411