Molecule SMILES: CCC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.9018, 1.22703, 1.12138
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1181.5371
Zero-point vibrational energy (Hartree): 0.201302
Internal energy at 0 K (Hartree): -350.226564
Internal energy at 298.15 K (Hartree): -350.217802
Enthalpy at 298.15 K (Hartree): -350.216858
Free energy at 298.15 K (Hartree): -350.260391
Heat capacity at 298.15 K (cal/mol K): 33.264
Atomization energy at 0 K (kcal/mol): -2027.330349331
Atomization energy at 298.15 K (kcal/mol): -2041.3846684041
Atomization enthalpy at 298.15 K (kcal/mol): -2053.833191946
Atomization free energy at 298.15 K (kcal/mol): -1881.6873929581