Molecule SMILES: CC(CCC#C)C#N
Rotational constants A, B, C (GHz): 4.6602, 0.90382, 0.78953
Dipole moment mu (Debye): 3.7196
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1392.1979
Zero-point vibrational energy (Hartree): 0.140176
Internal energy at 0 K (Hartree): -326.715217
Internal energy at 298.15 K (Hartree): -326.70598
Enthalpy at 298.15 K (Hartree): -326.705036
Free energy at 298.15 K (Hartree): -326.749643
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1695.212425955
Atomization energy at 298.15 K (kcal/mol): -1704.5259145331
Atomization enthalpy at 298.15 K (kcal/mol): -1714.00945805
Atomization free energy at 298.15 K (kcal/mol): -1583.3206686561