Molecule SMILES: O=CN1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.21702, 1.58969, 1.01158
Dipole moment mu (Debye): 4.4075
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1127.8598
Zero-point vibrational energy (Hartree): 0.113452
Internal energy at 0 K (Hartree): -416.84856
Internal energy at 298.15 K (Hartree): -416.840471
Enthalpy at 298.15 K (Hartree): -416.839527
Free energy at 298.15 K (Hartree): -416.882666
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1590.1009034011
Atomization energy at 298.15 K (kcal/mol): -1598.357039314
Atomization enthalpy at 298.15 K (kcal/mol): -1606.653963312
Atomization free energy at 298.15 K (kcal/mol): -1488.373536884