Molecule SMILES: c1c(non1)NCC=O
Rotational constants A, B, C (GHz): 4.09936, 0.98383, 0.8228
Dipole moment mu (Debye): 4.108
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1290.5808
Zero-point vibrational energy (Hartree): 0.100087
Internal energy at 0 K (Hartree): -469.955702
Internal energy at 298.15 K (Hartree): -469.947613
Enthalpy at 298.15 K (Hartree): -469.946669
Free energy at 298.15 K (Hartree): -469.990063
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1372.053448572
Atomization energy at 298.15 K (kcal/mol): -1379.419776723
Atomization enthalpy at 298.15 K (kcal/mol): -1387.123704716
Atomization free energy at 298.15 K (kcal/mol): -1276.607447145