Molecule SMILES: C(CO)n1nnnn1
Rotational constants A, B, C (GHz): 7.31646, 1.1262, 1.05545
Dipole moment mu (Debye): 4.6819
Isotropic polarizability alpha (Bohr^3): 55.29
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1054.2623
Zero-point vibrational energy (Hartree): 0.095755
Internal energy at 0 K (Hartree): -428.036303
Internal energy at 298.15 K (Hartree): -428.028908
Enthalpy at 298.15 K (Hartree): -428.027963
Free energy at 298.15 K (Hartree): -428.069497
Heat capacity at 298.15 K (cal/mol K): 24.476
Atomization energy at 0 K (kcal/mol): -1165.60424259
Atomization energy at 298.15 K (kcal/mol): -1172.516254225
Atomization enthalpy at 298.15 K (kcal/mol): -1179.627186213
Atomization free energy at 298.15 K (kcal/mol): -1078.192866399