Molecule SMILES: OC1CC(C#C)N2CC12
Rotational constants A, B, C (GHz): 3.34554, 1.22148, 1.04948
Dipole moment mu (Debye): 2.1893
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1163.5992
Zero-point vibrational energy (Hartree): 0.14762
Internal energy at 0 K (Hartree): -401.885216
Internal energy at 298.15 K (Hartree): -401.8769
Enthalpy at 298.15 K (Hartree): -401.875956
Free energy at 298.15 K (Hartree): -401.918009
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1761.3644247351
Atomization energy at 298.15 K (kcal/mol): -1772.144401846
Atomization enthalpy at 298.15 K (kcal/mol): -1782.220313859
Atomization free energy at 298.15 K (kcal/mol): -1639.0648031621