Molecule SMILES: CC1NC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.424, 1.40985, 1.16298
Dipole moment mu (Debye): 3.1192
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1150.175
Zero-point vibrational energy (Hartree): 0.161184
Internal energy at 0 K (Hartree): -382.092759
Internal energy at 298.15 K (Hartree): -382.08428
Enthalpy at 298.15 K (Hartree): -382.083336
Free energy at 298.15 K (Hartree): -382.125818
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1879.328586627
Atomization energy at 298.15 K (kcal/mol): -1890.894832515
Atomization enthalpy at 298.15 K (kcal/mol): -1901.563740533
Atomization free energy at 298.15 K (kcal/mol): -1750.458318315