Molecule SMILES: CCCC#CCC1CN1
Rotational constants A, B, C (GHz): 6.10099, 0.47153, 0.46072
Dipole moment mu (Debye): 1.6224
Isotropic polarizability alpha (Bohr^3): 93.12
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 2470.6886
Zero-point vibrational energy (Hartree): 0.193285
Internal energy at 0 K (Hartree): -367.165326
Internal energy at 298.15 K (Hartree): -367.154718
Enthalpy at 298.15 K (Hartree): -367.153774
Free energy at 298.15 K (Hartree): -367.203442
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2073.1265836601
Atomization energy at 298.15 K (kcal/mol): -2086.0231486281
Atomization enthalpy at 298.15 K (kcal/mol): -2098.471044661
Atomization free energy at 298.15 K (kcal/mol): -1927.6812926221