Molecule SMILES: CCCC#CC1(C)CN1
Rotational constants A, B, C (GHz): 4.35264, 0.5722, 0.54419
Dipole moment mu (Debye): 1.9181
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 2153.0559
Zero-point vibrational energy (Hartree): 0.19263
Internal energy at 0 K (Hartree): -367.173076
Internal energy at 298.15 K (Hartree): -367.162354
Enthalpy at 298.15 K (Hartree): -367.16141
Free energy at 298.15 K (Hartree): -367.210436
Heat capacity at 298.15 K (cal/mol K): 38.286
Atomization energy at 0 K (kcal/mol): -2077.98977841
Atomization energy at 298.15 K (kcal/mol): -2090.8148073521
Atomization enthalpy at 298.15 K (kcal/mol): -2103.262703385
Atomization free energy at 298.15 K (kcal/mol): -1932.0700905681