Molecule SMILES: CC1(CO)CCC2CC12
Rotational constants A, B, C (GHz): 2.70612, 1.31977, 1.15671
Dipole moment mu (Debye): 1.3124
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1192.8332
Zero-point vibrational energy (Hartree): 0.206897
Internal energy at 0 K (Hartree): -388.293438
Internal energy at 298.15 K (Hartree): -388.28443
Enthalpy at 298.15 K (Hartree): -388.283486
Free energy at 298.15 K (Hartree): -388.326473
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -2165.446335249
Atomization energy at 298.15 K (kcal/mol): -2180.235467361
Atomization enthalpy at 298.15 K (kcal/mol): -2193.276359399
Atomization free energy at 298.15 K (kcal/mol): -2010.179273343