Molecule SMILES: NC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.60397, 1.80017, 1.25434
Dipole moment mu (Debye): 0.8928
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 903.9553
Zero-point vibrational energy (Hartree): 0.109153
Internal energy at 0 K (Hartree): -415.935292
Internal energy at 298.15 K (Hartree): -415.928084
Enthalpy at 298.15 K (Hartree): -415.92714
Free energy at 298.15 K (Hartree): -415.967164
Heat capacity at 298.15 K (cal/mol K): 26.409
Atomization energy at 0 K (kcal/mol): -1411.698212174
Atomization energy at 298.15 K (kcal/mol): -1419.617375754
Atomization enthalpy at 298.15 K (kcal/mol): -1427.321931256
Atomization free energy at 298.15 K (kcal/mol): -1317.440085284