Molecule SMILES: CC(CO)C1CC2CC12
Rotational constants A, B, C (GHz): 3.03764, 1.02536, 0.8595
Dipole moment mu (Debye): 1.5263
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1425.233
Zero-point vibrational energy (Hartree): 0.20548
Internal energy at 0 K (Hartree): -388.257459
Internal energy at 298.15 K (Hartree): -388.247834
Enthalpy at 298.15 K (Hartree): -388.24689
Free energy at 298.15 K (Hartree): -388.292024
Heat capacity at 298.15 K (cal/mol K): 36.553
Atomization energy at 0 K (kcal/mol): -2142.869188938
Atomization energy at 298.15 K (kcal/mol): -2157.271147997
Atomization enthalpy at 298.15 K (kcal/mol): -2170.312040035
Atomization free energy at 298.15 K (kcal/mol): -1988.562215802