Molecule SMILES: CCC1(CC)OC1C
Rotational constants A, B, C (GHz): 2.46904, 1.68283, 1.18743
Dipole moment mu (Debye): 1.7363
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1137.1078
Zero-point vibrational energy (Hartree): 0.197761
Internal energy at 0 K (Hartree): -350.204628
Internal energy at 298.15 K (Hartree): -350.194647
Enthalpy at 298.15 K (Hartree): -350.193703
Free energy at 298.15 K (Hartree): -350.23965
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -2013.5653119071
Atomization energy at 298.15 K (kcal/mol): -2026.854697509
Atomization enthalpy at 298.15 K (kcal/mol): -2039.303221051
Atomization free energy at 298.15 K (kcal/mol): -1868.672228789