Molecule SMILES: CC12CC(CCC1)C2O
Rotational constants A, B, C (GHz): 2.13025, 1.68331, 1.47434
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1079.8292
Zero-point vibrational energy (Hartree): 0.207897
Internal energy at 0 K (Hartree): -388.299986
Internal energy at 298.15 K (Hartree): -388.291433
Enthalpy at 298.15 K (Hartree): -388.290489
Free energy at 298.15 K (Hartree): -388.332255
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -2169.5552641811
Atomization energy at 298.15 K (kcal/mol): -2184.6299128881
Atomization enthalpy at 298.15 K (kcal/mol): -2197.670804926
Atomization free energy at 298.15 K (kcal/mol): -2013.807530381