Molecule SMILES: CC1C(CO)C1NC=O
Rotational constants A, B, C (GHz): 2.08085, 1.44992, 1.01476
Dipole moment mu (Debye): 5.1747
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1231.2033
Zero-point vibrational energy (Hartree): 0.171052
Internal energy at 0 K (Hartree): -440.295452
Internal energy at 298.15 K (Hartree): -440.28597
Enthalpy at 298.15 K (Hartree): -440.285026
Free energy at 298.15 K (Hartree): -440.329657
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1881.7727341821
Atomization energy at 298.15 K (kcal/mol): -1893.597513778
Atomization enthalpy at 298.15 K (kcal/mol): -1904.8594178011
Atomization free energy at 298.15 K (kcal/mol): -1746.732169873