Molecule SMILES: CCC1CC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.15246, 1.01556, 1.00095
Dipole moment mu (Debye): 1.2684
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1360.5018
Zero-point vibrational energy (Hartree): 0.206888
Internal energy at 0 K (Hartree): -388.291209
Internal energy at 298.15 K (Hartree): -388.28208
Enthalpy at 298.15 K (Hartree): -388.281136
Free energy at 298.15 K (Hartree): -388.325236
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -2164.047617688
Atomization energy at 298.15 K (kcal/mol): -2178.7608212111
Atomization enthalpy at 298.15 K (kcal/mol): -2191.801713249
Atomization free energy at 298.15 K (kcal/mol): -2009.4030447101