Molecule SMILES: CCCC#CC1CN1C
Rotational constants A, B, C (GHz): 5.17039, 0.54372, 0.51416
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 95.09
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 2231.4683
Zero-point vibrational energy (Hartree): 0.192347
Internal energy at 0 K (Hartree): -367.161854
Internal energy at 298.15 K (Hartree): -367.151149
Enthalpy at 298.15 K (Hartree): -367.150205
Free energy at 298.15 K (Hartree): -367.199457
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -2070.9478724121
Atomization energy at 298.15 K (kcal/mol): -2083.7835690071
Atomization enthalpy at 298.15 K (kcal/mol): -2096.23146504
Atomization free energy at 298.15 K (kcal/mol): -1925.1806692571