Molecule SMILES: CC1NC1(CC#N)C#C
Rotational constants A, B, C (GHz): 2.17482, 1.32111, 0.95473
Dipole moment mu (Debye): 4.8518
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1259.8886
Zero-point vibrational energy (Hartree): 0.133924
Internal energy at 0 K (Hartree): -380.828205
Internal energy at 298.15 K (Hartree): -380.818679
Enthalpy at 298.15 K (Hartree): -380.817735
Free energy at 298.15 K (Hartree): -380.862873
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1713.6611905551
Atomization energy at 298.15 K (kcal/mol): -1722.793329032
Atomization enthalpy at 298.15 K (kcal/mol): -1732.27624504
Atomization free energy at 298.15 K (kcal/mol): -1599.171545996