Molecule SMILES: NC1=NCC(O)C1=O
Rotational constants A, B, C (GHz): 3.44598, 2.00581, 1.3196
Dipole moment mu (Debye): 1.4989
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 872.2935
Zero-point vibrational energy (Hartree): 0.107878
Internal energy at 0 K (Hartree): -415.888309
Internal energy at 298.15 K (Hartree): -415.880799
Enthalpy at 298.15 K (Hartree): -415.879855
Free energy at 298.15 K (Hartree): -415.92009
Heat capacity at 298.15 K (cal/mol K): 27.76
Atomization energy at 0 K (kcal/mol): -1382.215956827
Atomization energy at 298.15 K (kcal/mol): -1389.945612689
Atomization enthalpy at 298.15 K (kcal/mol): -1397.650168191
Atomization free energy at 298.15 K (kcal/mol): -1287.900726618