Molecule SMILES: CCC1CC(CC)C1O
Rotational constants A, B, C (GHz): 2.87828, 0.90695, 0.76848
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1634.6543
Zero-point vibrational energy (Hartree): 0.227833
Internal energy at 0 K (Hartree): -389.490669
Internal energy at 298.15 K (Hartree): -389.479914
Enthalpy at 298.15 K (Hartree): -389.478969
Free energy at 298.15 K (Hartree): -389.526653
Heat capacity at 298.15 K (cal/mol K): 39.891
Atomization energy at 0 K (kcal/mol): -2288.8679429141
Atomization energy at 298.15 K (kcal/mol): -2304.3379222911
Atomization enthalpy at 298.15 K (kcal/mol): -2318.56417883
Atomization free energy at 298.15 K (kcal/mol): -2122.0804432771