Molecule SMILES: CCC1OC2(C)CC12
Rotational constants A, B, C (GHz): 4.64822, 1.34998, 1.19883
Dipole moment mu (Debye): 1.4674
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1097.1624
Zero-point vibrational energy (Hartree): 0.175934
Internal energy at 0 K (Hartree): -348.977168
Internal energy at 298.15 K (Hartree): -348.968731
Enthalpy at 298.15 K (Hartree): -348.967787
Free energy at 298.15 K (Hartree): -349.009772
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1871.174734681
Atomization energy at 298.15 K (kcal/mol): -1883.655888691
Atomization enthalpy at 298.15 K (kcal/mol): -1894.918420223
Atomization free energy at 298.15 K (kcal/mol): -1738.135296573