Molecule SMILES: CCC1CC(CC)O1
Rotational constants A, B, C (GHz): 3.73795, 1.15701, 1.00208
Dipole moment mu (Debye): 1.4671
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1291.1598
Zero-point vibrational energy (Hartree): 0.199324
Internal energy at 0 K (Hartree): -350.206204
Internal energy at 298.15 K (Hartree): -350.196836
Enthalpy at 298.15 K (Hartree): -350.195892
Free energy at 298.15 K (Hartree): -350.240839
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -2014.5542660911
Atomization energy at 298.15 K (kcal/mol): -2028.2283147101
Atomization enthalpy at 298.15 K (kcal/mol): -2040.676838252
Atomization free energy at 298.15 K (kcal/mol): -1869.4183369901