Molecule SMILES: CC1=NCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.53645, 1.43034, 1.16729
Dipole moment mu (Debye): 3.3746
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1112.2369
Zero-point vibrational energy (Hartree): 0.136727
Internal energy at 0 K (Hartree): -418.04247
Internal energy at 298.15 K (Hartree): -418.034087
Enthalpy at 298.15 K (Hartree): -418.033143
Free energy at 298.15 K (Hartree): -418.075762
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1711.438553677
Atomization energy at 298.15 K (kcal/mol): -1721.2873074321
Atomization enthalpy at 298.15 K (kcal/mol): -1730.77022344
Atomization free energy at 298.15 K (kcal/mol): -1595.829433062