Molecule SMILES: CC12CC3(O)CCC1C23
Rotational constants A, B, C (GHz): 2.59494, 1.68246, 1.27414
Dipole moment mu (Debye): 1.1576
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1074.9959
Zero-point vibrational energy (Hartree): 0.183305
Internal energy at 0 K (Hartree): -387.081075
Internal energy at 298.15 K (Hartree): -387.07291
Enthalpy at 298.15 K (Hartree): -387.071966
Free energy at 298.15 K (Hartree): -387.112994
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -2032.529261396
Atomization energy at 298.15 K (kcal/mol): -2046.070278107
Atomization enthalpy at 298.15 K (kcal/mol): -2057.925178135
Atomization free energy at 298.15 K (kcal/mol): -1889.9328612181