Molecule SMILES: COCC1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.83632, 0.93594, 0.81633
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1497.028
Zero-point vibrational energy (Hartree): 0.180057
Internal energy at 0 K (Hartree): -424.226428
Internal energy at 298.15 K (Hartree): -424.216342
Enthalpy at 298.15 K (Hartree): -424.215398
Free energy at 298.15 K (Hartree): -424.262165
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -1987.0637243101
Atomization energy at 298.15 K (kcal/mol): -1999.398668723
Atomization enthalpy at 298.15 K (kcal/mol): -2011.253568751
Atomization free energy at 298.15 K (kcal/mol): -1846.6071298221