Molecule SMILES: CCC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 3.5883, 1.01581, 0.88412
Dipole moment mu (Debye): 3.3014
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1334.1685
Zero-point vibrational energy (Hartree): 0.136418
Internal energy at 0 K (Hartree): -418.043332
Internal energy at 298.15 K (Hartree): -418.034573
Enthalpy at 298.15 K (Hartree): -418.033628
Free energy at 298.15 K (Hartree): -418.077951
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1711.9794664351
Atomization energy at 298.15 K (kcal/mol): -1721.5922768061
Atomization enthalpy at 298.15 K (kcal/mol): -1731.074565305
Atomization free energy at 298.15 K (kcal/mol): -1597.203050263