Molecule SMILES: CC(CCC#N)C#C
Rotational constants A, B, C (GHz): 4.64077, 0.90365, 0.78802
Dipole moment mu (Debye): 3.9163
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1389.5167
Zero-point vibrational energy (Hartree): 0.140306
Internal energy at 0 K (Hartree): -326.715107
Internal energy at 298.15 K (Hartree): -326.70594
Enthalpy at 298.15 K (Hartree): -326.704996
Free energy at 298.15 K (Hartree): -326.749375
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1695.143399965
Atomization energy at 298.15 K (kcal/mol): -1704.5008141731
Atomization enthalpy at 298.15 K (kcal/mol): -1713.98435769
Atomization free energy at 298.15 K (kcal/mol): -1583.1524962441