Molecule SMILES: CCC1(C)CC1OC
Rotational constants A, B, C (GHz): 2.84215, 1.39665, 1.22893
Dipole moment mu (Debye): 1.0938
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1151.7708
Zero-point vibrational energy (Hartree): 0.198072
Internal energy at 0 K (Hartree): -350.188653
Internal energy at 298.15 K (Hartree): -350.178864
Enthalpy at 298.15 K (Hartree): -350.17792
Free energy at 298.15 K (Hartree): -350.222775
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -2003.540855632
Atomization energy at 298.15 K (kcal/mol): -2016.950722962
Atomization enthalpy at 298.15 K (kcal/mol): -2029.399246504
Atomization free energy at 298.15 K (kcal/mol): -1858.0830144141