Molecule SMILES: CC1C(O)CN1C(C)=O
Rotational constants A, B, C (GHz): 2.94478, 1.16735, 0.90654
Dipole moment mu (Debye): 4.6579
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1313.5684
Zero-point vibrational energy (Hartree): 0.168654
Internal energy at 0 K (Hartree): -440.305421
Internal energy at 298.15 K (Hartree): -440.295145
Enthalpy at 298.15 K (Hartree): -440.2942
Free energy at 298.15 K (Hartree): -440.341471
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -1888.0283714031
Atomization energy at 298.15 K (kcal/mol): -1899.354908853
Atomization enthalpy at 298.15 K (kcal/mol): -1910.616185367
Atomization free energy at 298.15 K (kcal/mol): -1754.145561199