Molecule SMILES: OC1C2CC3(CC3)C12O
Rotational constants A, B, C (GHz): 2.29575, 1.60367, 1.38627
Dipole moment mu (Debye): 0.9873
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1042.5945
Zero-point vibrational energy (Hartree): 0.15781
Internal energy at 0 K (Hartree): -422.9685
Internal energy at 298.15 K (Hartree): -422.959659
Enthalpy at 298.15 K (Hartree): -422.958715
Free energy at 298.15 K (Hartree): -423.001535
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1825.5542028721
Atomization energy at 298.15 K (kcal/mol): -1836.893290502
Atomization enthalpy at 298.15 K (kcal/mol): -1847.56219852
Atomization free energy at 298.15 K (kcal/mol): -1696.7730408381