Molecule SMILES: CC1CCCOC1(C)C
Rotational constants A, B, C (GHz): 2.01943, 1.64264, 1.17941
Dipole moment mu (Debye): 1.1653
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1216.2864
Zero-point vibrational energy (Hartree): 0.229046
Internal energy at 0 K (Hartree): -389.517427
Internal energy at 298.15 K (Hartree): -389.507689
Enthalpy at 298.15 K (Hartree): -389.506745
Free energy at 298.15 K (Hartree): -389.550898
Heat capacity at 298.15 K (cal/mol K): 38.855
Atomization energy at 0 K (kcal/mol): -2305.658828736
Atomization energy at 298.15 K (kcal/mol): -2321.7669847661
Atomization enthalpy at 298.15 K (kcal/mol): -2335.993868814
Atomization free energy at 298.15 K (kcal/mol): -2137.2943989821