Molecule SMILES: CCC1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.29197, 1.31105, 1.12353
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1255.9545
Zero-point vibrational energy (Hartree): 0.207104
Internal energy at 0 K (Hartree): -388.29035
Internal energy at 298.15 K (Hartree): -388.281088
Enthalpy at 298.15 K (Hartree): -388.280144
Free energy at 298.15 K (Hartree): -388.324568
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -2163.5085874571
Atomization energy at 298.15 K (kcal/mol): -2178.1383322831
Atomization enthalpy at 298.15 K (kcal/mol): -2191.179224321
Atomization free energy at 298.15 K (kcal/mol): -2008.9838686981