Molecule SMILES: O=CC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.43806, 1.60266, 1.29606
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1053.9562
Zero-point vibrational energy (Hartree): 0.159935
Internal energy at 0 K (Hartree): -423.036926
Internal energy at 298.15 K (Hartree): -423.028954
Enthalpy at 298.15 K (Hartree): -423.02801
Free energy at 298.15 K (Hartree): -423.069676
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1868.4921337061
Atomization energy at 298.15 K (kcal/mol): -1880.376526657
Atomization enthalpy at 298.15 K (kcal/mol): -1891.045434675
Atomization free energy at 298.15 K (kcal/mol): -1739.532131607