Molecule SMILES: NC1=NCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.50047, 1.55777, 1.16029
Dipole moment mu (Debye): 1.0676
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1074.2573
Zero-point vibrational energy (Hartree): 0.136656
Internal energy at 0 K (Hartree): -455.179202
Internal energy at 298.15 K (Hartree): -455.170673
Enthalpy at 298.15 K (Hartree): -455.169728
Free energy at 298.15 K (Hartree): -455.21223
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1660.563261502
Atomization energy at 298.15 K (kcal/mol): -1670.319771434
Atomization enthalpy at 298.15 K (kcal/mol): -1679.802059933
Atomization free energy at 298.15 K (kcal/mol): -1544.532454839