Molecule SMILES: CCC1(O)CCC2CC12
Rotational constants A, B, C (GHz): 2.82956, 1.26056, 1.17424
Dipole moment mu (Debye): 1.2439
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1213.6653
Zero-point vibrational energy (Hartree): 0.206257
Internal energy at 0 K (Hartree): -388.299226
Internal energy at 298.15 K (Hartree): -388.290117
Enthalpy at 298.15 K (Hartree): -388.289173
Free energy at 298.15 K (Hartree): -388.332497
Heat capacity at 298.15 K (cal/mol K): 36.315
Atomization energy at 0 K (kcal/mol): -2169.078357341
Atomization energy at 298.15 K (kcal/mol): -2183.804111044
Atomization enthalpy at 298.15 K (kcal/mol): -2196.845003082
Atomization free energy at 298.15 K (kcal/mol): -2013.959387559