Molecule SMILES: CCC1=NCC(=O)N1C
Rotational constants A, B, C (GHz): 3.1398, 1.23254, 0.90491
Dipole moment mu (Debye): 3.1142
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1291.0324
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -419.273609
Internal energy at 298.15 K (Hartree): -419.264297
Enthalpy at 298.15 K (Hartree): -419.263353
Free energy at 298.15 K (Hartree): -419.307961
Heat capacity at 298.15 K (cal/mol K): 33.321
Atomization energy at 0 K (kcal/mol): -1856.1377365141
Atomization energy at 298.15 K (kcal/mol): -1867.1806398961
Atomization enthalpy at 298.15 K (kcal/mol): -1877.849547914
Atomization free energy at 298.15 K (kcal/mol): -1727.822813667