Molecule SMILES: CC1NC1C#CCC#C
Rotational constants A, B, C (GHz): 3.45501, 0.7246, 0.62984
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1761.1462
Zero-point vibrational energy (Hartree): 0.145206
Internal energy at 0 K (Hartree): -364.721844
Internal energy at 298.15 K (Hartree): -364.711864
Enthalpy at 298.15 K (Hartree): -364.710919
Free energy at 298.15 K (Hartree): -364.759105
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1795.52287715
Atomization energy at 298.15 K (kcal/mol): -1805.259306794
Atomization enthalpy at 298.15 K (kcal/mol): -1815.334591298
Atomization free energy at 298.15 K (kcal/mol): -1676.282989461