Molecule SMILES: CCC1(C)CC1(C)OC
Rotational constants A, B, C (GHz): 2.93885, 1.04598, 0.90761
Dipole moment mu (Debye): 1.0168
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1455.6294
Zero-point vibrational energy (Hartree): 0.225413
Internal energy at 0 K (Hartree): -389.479085
Internal energy at 298.15 K (Hartree): -389.467649
Enthalpy at 298.15 K (Hartree): -389.466705
Free energy at 298.15 K (Hartree): -389.515264
Heat capacity at 298.15 K (cal/mol K): 42.08
Atomization energy at 0 K (kcal/mol): -2281.5988786581
Atomization energy at 298.15 K (kcal/mol): -2296.6415244061
Atomization enthalpy at 298.15 K (kcal/mol): -2310.868408454
Atomization free energy at 298.15 K (kcal/mol): -2114.9337432761