Molecule SMILES: CC12CCCC1CC2O
Rotational constants A, B, C (GHz): 2.04398, 1.59803, 1.449
Dipole moment mu (Debye): 1.5346
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1108.3533
Zero-point vibrational energy (Hartree): 0.207071
Internal energy at 0 K (Hartree): -388.302727
Internal energy at 298.15 K (Hartree): -388.293955
Enthalpy at 298.15 K (Hartree): -388.29301
Free energy at 298.15 K (Hartree): -388.335653
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2171.2752663501
Atomization energy at 298.15 K (kcal/mol): -2186.2124905861
Atomization enthalpy at 298.15 K (kcal/mol): -2199.252755115
Atomization free energy at 298.15 K (kcal/mol): -2015.9398059631