Molecule SMILES: CC1NC1(CC#C)C#N
Rotational constants A, B, C (GHz): 2.23323, 1.30402, 0.95737
Dipole moment mu (Debye): 3.3025
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1261.7139
Zero-point vibrational energy (Hartree): 0.133902
Internal energy at 0 K (Hartree): -380.826025
Internal energy at 298.15 K (Hartree): -380.816482
Enthalpy at 298.15 K (Hartree): -380.815538
Free energy at 298.15 K (Hartree): -380.860733
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1712.293220935
Atomization energy at 298.15 K (kcal/mol): -1721.4146917591
Atomization enthalpy at 298.15 K (kcal/mol): -1730.897607767
Atomization free energy at 298.15 K (kcal/mol): -1597.828676736