Molecule SMILES: CC1COC2C3CC12C3
Rotational constants A, B, C (GHz): 2.6782, 1.73808, 1.32935
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1043.101
Zero-point vibrational energy (Hartree): 0.184566
Internal energy at 0 K (Hartree): -387.024922
Internal energy at 298.15 K (Hartree): -387.017371
Enthalpy at 298.15 K (Hartree): -387.016426
Free energy at 298.15 K (Hartree): -387.05669
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1997.2927485191
Atomization energy at 298.15 K (kcal/mol): -2011.2190557561
Atomization enthalpy at 298.15 K (kcal/mol): -2023.073328275
Atomization free energy at 298.15 K (kcal/mol): -1854.601594482