Molecule SMILES: CC(O)C1=NNC(O)=C1
Rotational constants A, B, C (GHz): 4.15325, 0.99688, 0.84103
Dipole moment mu (Debye): 4.3107
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1333.555
Zero-point vibrational energy (Hartree): 0.135822
Internal energy at 0 K (Hartree): -455.164292
Internal energy at 298.15 K (Hartree): -455.155186
Enthalpy at 298.15 K (Hartree): -455.154241
Free energy at 298.15 K (Hartree): -455.198512
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1651.207102312
Atomization energy at 298.15 K (kcal/mol): -1660.6015395511
Atomization enthalpy at 298.15 K (kcal/mol): -1670.0838280501
Atomization free energy at 298.15 K (kcal/mol): -1535.924286377