Molecule SMILES: CC(C#C)N1C2CCC12
Rotational constants A, B, C (GHz): 2.79718, 1.29424, 1.06072
Dipole moment mu (Debye): 1.3381
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1211.8315
Zero-point vibrational energy (Hartree): 0.169581
Internal energy at 0 K (Hartree): -365.927612
Internal energy at 298.15 K (Hartree): -365.918668
Enthalpy at 298.15 K (Hartree): -365.917723
Free energy at 298.15 K (Hartree): -365.961456
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1924.301529148
Atomization energy at 298.15 K (kcal/mol): -1936.4651636041
Atomization enthalpy at 298.15 K (kcal/mol): -1947.726440118
Atomization free energy at 298.15 K (kcal/mol): -1789.5464814341