Molecule SMILES: CC(=O)c1c(nco1)N
Rotational constants A, B, C (GHz): 2.76634, 1.57672, 1.01102
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1106.5693
Zero-point vibrational energy (Hartree): 0.112739
Internal energy at 0 K (Hartree): -454.011409
Internal energy at 298.15 K (Hartree): -454.002983
Enthalpy at 298.15 K (Hartree): -454.002039
Free energy at 298.15 K (Hartree): -454.044991
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1555.6142637791
Atomization energy at 298.15 K (kcal/mol): -1563.65830165
Atomization enthalpy at 298.15 K (kcal/mol): -1571.9552256481
Atomization free energy at 298.15 K (kcal/mol): -1453.3020588741