Molecule SMILES: CCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.33491, 1.25556, 0.97894
Dipole moment mu (Debye): 4.1628
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1190.9044
Zero-point vibrational energy (Hartree): 0.140148
Internal energy at 0 K (Hartree): -326.715406
Internal energy at 298.15 K (Hartree): -326.706225
Enthalpy at 298.15 K (Hartree): -326.705281
Free energy at 298.15 K (Hartree): -326.749519
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1695.331025156
Atomization energy at 298.15 K (kcal/mol): -1704.6796542381
Atomization enthalpy at 298.15 K (kcal/mol): -1714.163197755
Atomization free energy at 298.15 K (kcal/mol): -1583.2428575401