Molecule SMILES: CCC1=NCCN1C=O
Rotational constants A, B, C (GHz): 1.92302, 1.72405, 0.92982
Dipole moment mu (Debye): 2.8357
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1257.8533
Zero-point vibrational energy (Hartree): 0.159842
Internal energy at 0 K (Hartree): -419.25888
Internal energy at 298.15 K (Hartree): -419.249703
Enthalpy at 298.15 K (Hartree): -419.248759
Free energy at 298.15 K (Hartree): -419.293841
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1846.895156453
Atomization energy at 298.15 K (kcal/mol): -1858.0227735501
Atomization enthalpy at 298.15 K (kcal/mol): -1868.691681568
Atomization free energy at 298.15 K (kcal/mol): -1718.962386587