Molecule SMILES: CCC1CCCC1(C)O
Rotational constants A, B, C (GHz): 2.10362, 1.33226, 1.02689
Dipole moment mu (Debye): 1.3011
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1339.089
Zero-point vibrational energy (Hartree): 0.228697
Internal energy at 0 K (Hartree): -389.517749
Internal energy at 298.15 K (Hartree): -389.507413
Enthalpy at 298.15 K (Hartree): -389.506468
Free energy at 298.15 K (Hartree): -389.552668
Heat capacity at 298.15 K (cal/mol K): 39.591
Atomization energy at 0 K (kcal/mol): -2305.860886634
Atomization energy at 298.15 K (kcal/mol): -2321.5937922821
Atomization enthalpy at 298.15 K (kcal/mol): -2335.820048821
Atomization free energy at 298.15 K (kcal/mol): -2138.4050899121