Molecule SMILES: C1C(CO1)N=C(C=O)N
Rotational constants A, B, C (GHz): 5.08939, 0.78388, 0.72775
Dipole moment mu (Debye): 2.1193
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1509.4052
Zero-point vibrational energy (Hartree): 0.134891
Internal energy at 0 K (Hartree): -455.129901
Internal energy at 298.15 K (Hartree): -455.120763
Enthalpy at 298.15 K (Hartree): -455.119818
Free energy at 298.15 K (Hartree): -455.164918
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1629.626440293
Atomization energy at 298.15 K (kcal/mol): -1639.000797244
Atomization enthalpy at 298.15 K (kcal/mol): -1648.483085743
Atomization free energy at 298.15 K (kcal/mol): -1514.843749031