Molecule SMILES: CC1C(CO)CN1C=O
Rotational constants A, B, C (GHz): 2.77552, 1.01394, 0.79824
Dipole moment mu (Debye): 5.0218
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1437.2314
Zero-point vibrational energy (Hartree): 0.169836
Internal energy at 0 K (Hartree): -440.290849
Internal energy at 298.15 K (Hartree): -440.280915
Enthalpy at 298.15 K (Hartree): -440.279971
Free energy at 298.15 K (Hartree): -440.326693
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1878.8843102551
Atomization energy at 298.15 K (kcal/mol): -1890.425455783
Atomization enthalpy at 298.15 K (kcal/mol): -1901.687359806
Atomization free energy at 298.15 K (kcal/mol): -1744.872233197