Molecule SMILES: CCC12CC3CC1C23O
Rotational constants A, B, C (GHz): 2.52759, 1.43321, 1.19752
Dipole moment mu (Debye): 1.1376
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1160.0751
Zero-point vibrational energy (Hartree): 0.1825
Internal energy at 0 K (Hartree): -387.040683
Internal energy at 298.15 K (Hartree): -387.03205
Enthalpy at 298.15 K (Hartree): -387.031106
Free energy at 298.15 K (Hartree): -387.073773
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -2007.1829178681
Atomization energy at 298.15 K (kcal/mol): -2020.4302603671
Atomization enthalpy at 298.15 K (kcal/mol): -2032.285160395
Atomization free energy at 298.15 K (kcal/mol): -1865.3213307291