Molecule SMILES: CC12CC3OC1C23CO
Rotational constants A, B, C (GHz): 2.43322, 1.51166, 1.19058
Dipole moment mu (Debye): 2.0471
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1114.7055
Zero-point vibrational energy (Hartree): 0.158462
Internal energy at 0 K (Hartree): -422.955274
Internal energy at 298.15 K (Hartree): -422.946765
Enthalpy at 298.15 K (Hartree): -422.94582
Free energy at 298.15 K (Hartree): -422.98839
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1817.254768838
Atomization energy at 298.15 K (kcal/mol): -1828.8021894561
Atomization enthalpy at 298.15 K (kcal/mol): -1839.4704699651
Atomization free energy at 298.15 K (kcal/mol): -1688.524435033