Molecule SMILES: CCC1CC(C)C1CO
Rotational constants A, B, C (GHz): 2.4501, 1.04028, 0.80723
Dipole moment mu (Debye): 1.2648
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1542.1808
Zero-point vibrational energy (Hartree): 0.227923
Internal energy at 0 K (Hartree): -389.483781
Internal energy at 298.15 K (Hartree): -389.473047
Enthalpy at 298.15 K (Hartree): -389.472103
Free energy at 298.15 K (Hartree): -389.519441
Heat capacity at 298.15 K (cal/mol K): 39.929
Atomization energy at 0 K (kcal/mol): -2284.5456609221
Atomization energy at 298.15 K (kcal/mol): -2300.0288179881
Atomization enthalpy at 298.15 K (kcal/mol): -2314.255702036
Atomization free energy at 298.15 K (kcal/mol): -2117.554848369