Molecule SMILES: CC#CC(C)N1CC1
Rotational constants A, B, C (GHz): 2.92675, 1.37057, 1.05416
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1193.9295
Zero-point vibrational energy (Hartree): 0.163535
Internal energy at 0 K (Hartree): -327.873147
Internal energy at 298.15 K (Hartree): -327.863654
Enthalpy at 298.15 K (Hartree): -327.862709
Free energy at 298.15 K (Hartree): -327.909256
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1793.9723024111
Atomization energy at 298.15 K (kcal/mol): -1804.9022541731
Atomization enthalpy at 298.15 K (kcal/mol): -1815.571162191
Atomization free energy at 298.15 K (kcal/mol): -1669.7656809871