Molecule SMILES: CCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.8376, 1.25245, 0.91504
Dipole moment mu (Debye): 3.7369
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1262.1077
Zero-point vibrational energy (Hartree): 0.140107
Internal energy at 0 K (Hartree): -326.710587
Internal energy at 298.15 K (Hartree): -326.701346
Enthalpy at 298.15 K (Hartree): -326.700402
Free energy at 298.15 K (Hartree): -326.744865
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1692.307059285
Atomization energy at 298.15 K (kcal/mol): -1701.6180378271
Atomization enthalpy at 298.15 K (kcal/mol): -1711.101581344
Atomization free energy at 298.15 K (kcal/mol): -1580.3224306541