Molecule SMILES: COC1C(C)CCC1=O
Rotational constants A, B, C (GHz): 2.0075, 1.65154, 1.05287
Dipole moment mu (Debye): 1.8291
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1216.4293
Zero-point vibrational energy (Hartree): 0.181517
Internal energy at 0 K (Hartree): -424.252896
Internal energy at 298.15 K (Hartree): -424.243306
Enthalpy at 298.15 K (Hartree): -424.242362
Free energy at 298.15 K (Hartree): -424.287425
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2003.6726325221
Atomization energy at 298.15 K (kcal/mol): -2016.3188213991
Atomization enthalpy at 298.15 K (kcal/mol): -2028.173721427
Atomization free energy at 298.15 K (kcal/mol): -1862.4580071621