Molecule SMILES: CCC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.43543, 1.72588, 1.37732
Dipole moment mu (Debye): 3.7906
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1001.1769
Zero-point vibrational energy (Hartree): 0.139509
Internal energy at 0 K (Hartree): -326.711081
Internal energy at 298.15 K (Hartree): -326.701803
Enthalpy at 298.15 K (Hartree): -326.700859
Free energy at 298.15 K (Hartree): -326.744489
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1692.617048731
Atomization energy at 298.15 K (kcal/mol): -1701.9048094401
Atomization enthalpy at 298.15 K (kcal/mol): -1711.388352957
Atomization free energy at 298.15 K (kcal/mol): -1580.08648727