Molecule SMILES: CCC1(C)NC1(C)C#C
Rotational constants A, B, C (GHz): 2.87005, 1.1446, 0.94466
Dipole moment mu (Debye): 1.0924
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1348.5229
Zero-point vibrational energy (Hartree): 0.190876
Internal energy at 0 K (Hartree): -367.169038
Internal energy at 298.15 K (Hartree): -367.158249
Enthalpy at 298.15 K (Hartree): -367.157305
Free energy at 298.15 K (Hartree): -367.204457
Heat capacity at 298.15 K (cal/mol K): 40.218
Atomization energy at 0 K (kcal/mol): -2075.455897068
Atomization energy at 298.15 K (kcal/mol): -2088.2388829071
Atomization enthalpy at 298.15 K (kcal/mol): -2100.68677894
Atomization free energy at 298.15 K (kcal/mol): -1928.318214257