Molecule SMILES: CC#CC1N2CC1(C)C2
Rotational constants A, B, C (GHz): 3.29717, 0.9781, 0.8684
Dipole moment mu (Debye): 2.048
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1440.3304
Zero-point vibrational energy (Hartree): 0.169952
Internal energy at 0 K (Hartree): -365.916182
Internal energy at 298.15 K (Hartree): -365.906852
Enthalpy at 298.15 K (Hartree): -365.905907
Free energy at 298.15 K (Hartree): -365.951264
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1917.129101278
Atomization energy at 298.15 K (kcal/mol): -1929.0505172601
Atomization enthalpy at 298.15 K (kcal/mol): -1940.311793774
Atomization free energy at 298.15 K (kcal/mol): -1783.150909706