Molecule SMILES: CC1=CCC2(C)CC12O
Rotational constants A, B, C (GHz): 2.49376, 1.60421, 1.1864
Dipole moment mu (Debye): 1.2679
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1136.6247
Zero-point vibrational energy (Hartree): 0.181056
Internal energy at 0 K (Hartree): -387.099755
Internal energy at 298.15 K (Hartree): -387.090417
Enthalpy at 298.15 K (Hartree): -387.089473
Free energy at 298.15 K (Hartree): -387.13296
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -2044.2511295161
Atomization energy at 298.15 K (kcal/mol): -2057.0560781701
Atomization enthalpy at 298.15 K (kcal/mol): -2068.910978198
Atomization free energy at 298.15 K (kcal/mol): -1902.4617059121