Molecule SMILES: COCC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.4212, 1.29882, 1.07963
Dipole moment mu (Debye): 2.295
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1235.6558
Zero-point vibrational energy (Hartree): 0.180003
Internal energy at 0 K (Hartree): -424.226224
Internal energy at 298.15 K (Hartree): -424.216131
Enthalpy at 298.15 K (Hartree): -424.215187
Free energy at 298.15 K (Hartree): -424.261754
Heat capacity at 298.15 K (cal/mol K): 36.351
Atomization energy at 0 K (kcal/mol): -1986.9357124741
Atomization energy at 298.15 K (kcal/mol): -1999.2662643241
Atomization enthalpy at 298.15 K (kcal/mol): -2011.121164352
Atomization free energy at 298.15 K (kcal/mol): -1846.3492236231