Molecule SMILES: CC1(O)C2CCC12O
Rotational constants A, B, C (GHz): 2.73761, 2.2239, 1.63593
Dipole moment mu (Debye): 2.2182
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 864.2109
Zero-point vibrational energy (Hartree): 0.152339
Internal energy at 0 K (Hartree): -384.906869
Internal energy at 298.15 K (Hartree): -384.898786
Enthalpy at 298.15 K (Hartree): -384.897842
Free energy at 298.15 K (Hartree): -384.938398
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1690.728246641
Atomization energy at 298.15 K (kcal/mol): -1701.65380584
Atomization enthalpy at 298.15 K (kcal/mol): -1711.730345362
Atomization free energy at 298.15 K (kcal/mol): -1570.129174458