Molecule SMILES: CC1(C=O)C2C3CC2C13
Rotational constants A, B, C (GHz): 2.94964, 1.59778, 1.21608
Dipole moment mu (Debye): 2.5168
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1057.6106
Zero-point vibrational energy (Hartree): 0.158217
Internal energy at 0 K (Hartree): -385.823357
Internal energy at 298.15 K (Hartree): -385.815408
Enthalpy at 298.15 K (Hartree): -385.814463
Free energy at 298.15 K (Hartree): -385.855718
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1871.151516848
Atomization energy at 298.15 K (kcal/mol): -1883.050970015
Atomization enthalpy at 298.15 K (kcal/mol): -1893.719250524
Atomization free energy at 298.15 K (kcal/mol): -1742.20343742