Molecule SMILES: O=CCC1CC11CCO1
Rotational constants A, B, C (GHz): 4.74116, 0.79155, 0.76123
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1512.2837
Zero-point vibrational energy (Hartree): 0.157144
Internal energy at 0 K (Hartree): -422.996842
Internal energy at 298.15 K (Hartree): -422.98771
Enthalpy at 298.15 K (Hartree): -422.986766
Free energy at 298.15 K (Hartree): -423.032358
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1843.3390629501
Atomization energy at 298.15 K (kcal/mol): -1854.495545461
Atomization enthalpy at 298.15 K (kcal/mol): -1865.164453479
Atomization free energy at 298.15 K (kcal/mol): -1716.114750745