Molecule SMILES: NC(=NCC=O)C1CO1
Rotational constants A, B, C (GHz): 5.99068, 0.64856, 0.61092
Dipole moment mu (Debye): 3.6629
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1745.7806
Zero-point vibrational energy (Hartree): 0.133437
Internal energy at 0 K (Hartree): -455.129473
Internal energy at 298.15 K (Hartree): -455.119943
Enthalpy at 298.15 K (Hartree): -455.118999
Free energy at 298.15 K (Hartree): -455.165849
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1629.357866441
Atomization energy at 298.15 K (kcal/mol): -1638.486239864
Atomization enthalpy at 298.15 K (kcal/mol): -1647.969155872
Atomization free energy at 298.15 K (kcal/mol): -1515.42795991