Molecule SMILES: CCC1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.58898, 1.51202, 1.2408
Dipole moment mu (Debye): 1.2164
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1116.235
Zero-point vibrational energy (Hartree): 0.182042
Internal energy at 0 K (Hartree): -387.041978
Internal energy at 298.15 K (Hartree): -387.033277
Enthalpy at 298.15 K (Hartree): -387.032333
Free energy at 298.15 K (Hartree): -387.075327
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -2007.995542023
Atomization energy at 298.15 K (kcal/mol): -2021.2002139101
Atomization enthalpy at 298.15 K (kcal/mol): -2033.055113938
Atomization free energy at 298.15 K (kcal/mol): -1866.2964797151