Molecule SMILES: CN1C=CCCNC1=O
Rotational constants A, B, C (GHz): 2.61257, 1.57864, 1.04688
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1153.7209
Zero-point vibrational energy (Hartree): 0.162023
Internal energy at 0 K (Hartree): -419.254975
Internal energy at 298.15 K (Hartree): -419.246378
Enthalpy at 298.15 K (Hartree): -419.245433
Free energy at 298.15 K (Hartree): -419.288522
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1844.444733808
Atomization energy at 298.15 K (kcal/mol): -1855.936306125
Atomization enthalpy at 298.15 K (kcal/mol): -1866.604586634
Atomization free energy at 298.15 K (kcal/mol): -1715.624666216