Molecule SMILES: NC1=NCC2(CO)OC12
Rotational constants A, B, C (GHz): 4.3133, 1.09113, 0.97152
Dipole moment mu (Debye): 2.8773
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1208.8338
Zero-point vibrational energy (Hartree): 0.136719
Internal energy at 0 K (Hartree): -455.131917
Internal energy at 298.15 K (Hartree): -455.123611
Enthalpy at 298.15 K (Hartree): -455.122667
Free energy at 298.15 K (Hartree): -455.164923
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1630.891498437
Atomization energy at 298.15 K (kcal/mol): -1640.787942876
Atomization enthalpy at 298.15 K (kcal/mol): -1650.270858884
Atomization free energy at 298.15 K (kcal/mol): -1514.846886576