Molecule SMILES: CC1CCC(C)C1CO
Rotational constants A, B, C (GHz): 1.98107, 1.44732, 0.97309
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1343.3032
Zero-point vibrational energy (Hartree): 0.229272
Internal energy at 0 K (Hartree): -389.506793
Internal energy at 298.15 K (Hartree): -389.496457
Enthalpy at 298.15 K (Hartree): -389.495513
Free energy at 298.15 K (Hartree): -389.541764
Heat capacity at 298.15 K (cal/mol K): 39.102
Atomization energy at 0 K (kcal/mol): -2298.9858980301
Atomization energy at 298.15 K (kcal/mol): -2314.7188036781
Atomization enthalpy at 298.15 K (kcal/mol): -2328.945687726
Atomization free energy at 298.15 K (kcal/mol): -2131.5627317761