Molecule SMILES: CCC12CC3C1CC23O
Rotational constants A, B, C (GHz): 2.62016, 1.37062, 1.32391
Dipole moment mu (Debye): 1.0884
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1128.5326
Zero-point vibrational energy (Hartree): 0.181824
Internal energy at 0 K (Hartree): -387.025441
Internal energy at 298.15 K (Hartree): -387.016784
Enthalpy at 298.15 K (Hartree): -387.015839
Free energy at 298.15 K (Hartree): -387.058512
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1997.6184256901
Atomization energy at 298.15 K (kcal/mol): -2010.8507079731
Atomization enthalpy at 298.15 K (kcal/mol): -2022.704980492
Atomization free energy at 298.15 K (kcal/mol): -1855.7449158801