Molecule SMILES: CCC1(C)CCC1CO
Rotational constants A, B, C (GHz): 2.42509, 1.01299, 0.94413
Dipole moment mu (Debye): 1.3788
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1456.1059
Zero-point vibrational energy (Hartree): 0.227589
Internal energy at 0 K (Hartree): -389.483157
Internal energy at 298.15 K (Hartree): -389.472416
Enthalpy at 298.15 K (Hartree): -389.471471
Free energy at 298.15 K (Hartree): -389.518575
Heat capacity at 298.15 K (cal/mol K): 40.33
Atomization energy at 0 K (kcal/mol): -2284.1540953061
Atomization energy at 298.15 K (kcal/mol): -2299.6328598091
Atomization enthalpy at 298.15 K (kcal/mol): -2313.859116348
Atomization free energy at 298.15 K (kcal/mol): -2117.0114255751