Molecule SMILES: CCC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 3.60516, 1.3593, 1.23625
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1114.2485
Zero-point vibrational energy (Hartree): 0.183295
Internal energy at 0 K (Hartree): -387.053115
Internal energy at 298.15 K (Hartree): -387.045226
Enthalpy at 298.15 K (Hartree): -387.044282
Free energy at 298.15 K (Hartree): -387.085369
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -2014.9841097561
Atomization energy at 298.15 K (kcal/mol): -2028.6983189511
Atomization enthalpy at 298.15 K (kcal/mol): -2040.553218979
Atomization free energy at 298.15 K (kcal/mol): -1872.5979250931