Molecule SMILES: CC1(NC11CCC1)C#C
Rotational constants A, B, C (GHz): 2.5706, 1.35887, 1.10481
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1193.7792
Zero-point vibrational energy (Hartree): 0.169296
Internal energy at 0 K (Hartree): -365.95008
Internal energy at 298.15 K (Hartree): -365.94081
Enthalpy at 298.15 K (Hartree): -365.939866
Free energy at 298.15 K (Hartree): -365.983839
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1938.40040136
Atomization energy at 298.15 K (kcal/mol): -1950.3594678821
Atomization enthalpy at 298.15 K (kcal/mol): -1961.621371905
Atomization free energy at 298.15 K (kcal/mol): -1803.592015381