Molecule SMILES: CC12CCCC1(O)C2O
Rotational constants A, B, C (GHz): 2.24047, 1.58621, 1.32358
Dipole moment mu (Debye): 2.1961
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1096.8278
Zero-point vibrational energy (Hartree): 0.18237
Internal energy at 0 K (Hartree): -424.225642
Internal energy at 298.15 K (Hartree): -424.216546
Enthalpy at 298.15 K (Hartree): -424.215601
Free energy at 298.15 K (Hartree): -424.258663
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1986.5705022361
Atomization energy at 298.15 K (kcal/mol): -1999.5266805591
Atomization enthalpy at 298.15 K (kcal/mol): -2011.380953078
Atomization free energy at 298.15 K (kcal/mol): -1844.4095933041