Molecule SMILES: CCC#CC(C)N1CC1
Rotational constants A, B, C (GHz): 2.46754, 0.88946, 0.75967
Dipole moment mu (Debye): 1.5992
Isotropic polarizability alpha (Bohr^3): 91.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1644.0603
Zero-point vibrational energy (Hartree): 0.192383
Internal energy at 0 K (Hartree): -367.160997
Internal energy at 298.15 K (Hartree): -367.150403
Enthalpy at 298.15 K (Hartree): -367.149458
Free energy at 298.15 K (Hartree): -367.198043
Heat capacity at 298.15 K (cal/mol K): 37.853
Atomization energy at 0 K (kcal/mol): -2070.4100971991
Atomization energy at 298.15 K (kcal/mol): -2083.3154472931
Atomization enthalpy at 298.15 K (kcal/mol): -2095.762715817
Atomization free energy at 298.15 K (kcal/mol): -1924.2933715311