Molecule SMILES: CCC1(NC1C#C)C#N
Rotational constants A, B, C (GHz): 2.43435, 1.21459, 0.95442
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1265.2978
Zero-point vibrational energy (Hartree): 0.134152
Internal energy at 0 K (Hartree): -380.826984
Internal energy at 298.15 K (Hartree): -380.817547
Enthalpy at 298.15 K (Hartree): -380.816602
Free energy at 298.15 K (Hartree): -380.861383
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1712.895002066
Atomization energy at 298.15 K (kcal/mol): -1722.0829888441
Atomization enthalpy at 298.15 K (kcal/mol): -1731.565277343
Atomization free energy at 298.15 K (kcal/mol): -1598.236557586