Molecule SMILES: CC1CCC(O)C(C)C1
Rotational constants A, B, C (GHz): 2.26666, 1.30005, 0.98837
Dipole moment mu (Debye): 1.6276
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1348.1217
Zero-point vibrational energy (Hartree): 0.229848
Internal energy at 0 K (Hartree): -389.524567
Internal energy at 298.15 K (Hartree): -389.514759
Enthalpy at 298.15 K (Hartree): -389.513815
Free energy at 298.15 K (Hartree): -389.558353
Heat capacity at 298.15 K (cal/mol K): 38.671
Atomization energy at 0 K (kcal/mol): -2310.139242996
Atomization energy at 298.15 K (kcal/mol): -2326.2034733961
Atomization enthalpy at 298.15 K (kcal/mol): -2340.430357444
Atomization free energy at 298.15 K (kcal/mol): -2141.9724785771