Molecule SMILES: Cc1coc(n1)NC=O
Rotational constants A, B, C (GHz): 5.73475, 0.96898, 0.8332
Dipole moment mu (Debye): 2.2342
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1324.0888
Zero-point vibrational energy (Hartree): 0.113051
Internal energy at 0 K (Hartree): -454.007335
Internal energy at 298.15 K (Hartree): -453.99908
Enthalpy at 298.15 K (Hartree): -453.998136
Free energy at 298.15 K (Hartree): -454.04105
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1553.0577921131
Atomization energy at 298.15 K (kcal/mol): -1561.209134023
Atomization enthalpy at 298.15 K (kcal/mol): -1569.506058021
Atomization free energy at 298.15 K (kcal/mol): -1450.829045905