Molecule SMILES: CC(C)C#CC1(C)CN1
Rotational constants A, B, C (GHz): 3.35406, 0.71073, 0.66455
Dipole moment mu (Debye): 1.7365
Isotropic polarizability alpha (Bohr^3): 93.94
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1837.3909
Zero-point vibrational energy (Hartree): 0.19219
Internal energy at 0 K (Hartree): -367.173627
Internal energy at 298.15 K (Hartree): -367.162843
Enthalpy at 298.15 K (Hartree): -367.161899
Free energy at 298.15 K (Hartree): -367.211149
Heat capacity at 298.15 K (cal/mol K): 38.923
Atomization energy at 0 K (kcal/mol): -2078.3355358691
Atomization energy at 298.15 K (kcal/mol): -2091.1216592531
Atomization enthalpy at 298.15 K (kcal/mol): -2103.569555286
Atomization free energy at 298.15 K (kcal/mol): -1932.517504485