Molecule SMILES: CC(O)C12CCC1CC2
Rotational constants A, B, C (GHz): 2.50849, 1.36762, 1.1746
Dipole moment mu (Debye): 1.3285
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1200.6911
Zero-point vibrational energy (Hartree): 0.205239
Internal energy at 0 K (Hartree): -388.268752
Internal energy at 298.15 K (Hartree): -388.259211
Enthalpy at 298.15 K (Hartree): -388.258267
Free energy at 298.15 K (Hartree): -388.304919
Heat capacity at 298.15 K (cal/mol K): 36.373
Atomization energy at 0 K (kcal/mol): -2149.9556480751
Atomization energy at 298.15 K (kcal/mol): -2164.41031789
Atomization enthalpy at 298.15 K (kcal/mol): -2177.451209928
Atomization free energy at 298.15 K (kcal/mol): -1996.653944357