Molecule SMILES: CC12C(O)C1C1CC21
Rotational constants A, B, C (GHz): 2.69186, 2.40874, 1.69739
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 847.5004
Zero-point vibrational energy (Hartree): 0.15312
Internal energy at 0 K (Hartree): -347.725321
Internal energy at 298.15 K (Hartree): -347.717771
Enthalpy at 298.15 K (Hartree): -347.716827
Free energy at 298.15 K (Hartree): -347.756444
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1713.481095472
Atomization energy at 298.15 K (kcal/mol): -1724.7417444771
Atomization enthalpy at 298.15 K (kcal/mol): -1734.818283999
Atomization free energy at 298.15 K (kcal/mol): -1592.883278307