Molecule SMILES: CC(=O)C1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.41712, 1.3341, 1.26729
Dipole moment mu (Debye): 2.6895
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1080.6335
Zero-point vibrational energy (Hartree): 0.159017
Internal energy at 0 K (Hartree): -385.856849
Internal energy at 298.15 K (Hartree): -385.848795
Enthalpy at 298.15 K (Hartree): -385.84785
Free energy at 298.15 K (Hartree): -385.890383
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1892.1680482761
Atomization energy at 298.15 K (kcal/mol): -1904.001612998
Atomization enthalpy at 298.15 K (kcal/mol): -1914.669893507
Atomization free energy at 298.15 K (kcal/mol): -1763.956036905