Molecule SMILES: COCC1(C)CN1C=O
Rotational constants A, B, C (GHz): 3.31898, 0.86263, 0.83077
Dipole moment mu (Debye): 4.218
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1492.5312
Zero-point vibrational energy (Hartree): 0.168183
Internal energy at 0 K (Hartree): -440.270289
Internal energy at 298.15 K (Hartree): -440.260131
Enthalpy at 298.15 K (Hartree): -440.259187
Free energy at 298.15 K (Hartree): -440.305969
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1865.9827252151
Atomization energy at 298.15 K (kcal/mol): -1877.3833087271
Atomization enthalpy at 298.15 K (kcal/mol): -1888.64521275
Atomization free energy at 298.15 K (kcal/mol): -1731.8677366811