Molecule SMILES: C#CCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.90626, 0.92551, 0.76577
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1485.2215
Zero-point vibrational energy (Hartree): 0.14491
Internal energy at 0 K (Hartree): -364.715038
Internal energy at 298.15 K (Hartree): -364.705429
Enthalpy at 298.15 K (Hartree): -364.704485
Free energy at 298.15 K (Hartree): -364.749866
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -1791.2520508961
Atomization energy at 298.15 K (kcal/mol): -1801.2212863791
Atomization enthalpy at 298.15 K (kcal/mol): -1811.297198392
Atomization free energy at 298.15 K (kcal/mol): -1670.4854338101