Molecule SMILES: CC1CC1(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.417, 1.38151, 1.11048
Dipole moment mu (Debye): 0.562
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1204.9724
Zero-point vibrational energy (Hartree): 0.168624
Internal energy at 0 K (Hartree): -365.934986
Internal energy at 298.15 K (Hartree): -365.925559
Enthalpy at 298.15 K (Hartree): -365.924615
Free energy at 298.15 K (Hartree): -365.968904
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -1928.928780514
Atomization energy at 298.15 K (kcal/mol): -1940.7893281231
Atomization enthalpy at 298.15 K (kcal/mol): -1952.051232146
Atomization free energy at 298.15 K (kcal/mol): -1794.2201684661