Molecule SMILES: C1CC1CCO
Rotational constants A, B, C (GHz): 11.05396, 1.62236, 1.54412
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 56.79
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 799.4573
Zero-point vibrational energy (Hartree): 0.142775
Internal energy at 0 K (Hartree): -271.61389
Internal energy at 298.15 K (Hartree): -271.606856
Enthalpy at 298.15 K (Hartree): -271.605911
Free energy at 298.15 K (Hartree): -271.644826
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1451.253241989
Atomization energy at 298.15 K (kcal/mol): -1461.059325132
Atomization enthalpy at 298.15 K (kcal/mol): -1469.950500153
Atomization free energy at 298.15 K (kcal/mol): -1348.792317451