Molecule SMILES: CCC1CCC1(O)CC
Rotational constants A, B, C (GHz): 2.80021, 0.98964, 0.89101
Dipole moment mu (Debye): 1.3148
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1503.2934
Zero-point vibrational energy (Hartree): 0.227191
Internal energy at 0 K (Hartree): -389.494314
Internal energy at 298.15 K (Hartree): -389.483522
Enthalpy at 298.15 K (Hartree): -389.482578
Free energy at 298.15 K (Hartree): -389.529902
Heat capacity at 298.15 K (cal/mol K): 40.54
Atomization energy at 0 K (kcal/mol): -2291.155213219
Atomization energy at 298.15 K (kcal/mol): -2306.6019747631
Atomization enthalpy at 298.15 K (kcal/mol): -2320.828858811
Atomization free energy at 298.15 K (kcal/mol): -2124.1192200181