Molecule SMILES: O=C1CC(NC=C1)C#N
Rotational constants A, B, C (GHz): 3.36511, 1.19223, 0.90279
Dipole moment mu (Debye): 4.0788
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1197.3211
Zero-point vibrational energy (Hartree): 0.114442
Internal energy at 0 K (Hartree): -416.852147
Internal energy at 298.15 K (Hartree): -416.844416
Enthalpy at 298.15 K (Hartree): -416.843471
Free energy at 298.15 K (Hartree): -416.884654
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1592.351778184
Atomization energy at 298.15 K (kcal/mol): -1600.832562319
Atomization enthalpy at 298.15 K (kcal/mol): -1609.128858808
Atomization free energy at 298.15 K (kcal/mol): -1489.621024776