Molecule SMILES: O=C1CC2(CCN12)C#C
Rotational constants A, B, C (GHz): 3.13367, 1.40222, 1.15673
Dipole moment mu (Debye): 3.4423
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1065.2959
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -400.70291
Internal energy at 298.15 K (Hartree): -400.69503
Enthalpy at 298.15 K (Hartree): -400.694086
Free energy at 298.15 K (Hartree): -400.7353
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1647.308388895
Atomization energy at 298.15 K (kcal/mol): -1656.584854442
Atomization enthalpy at 298.15 K (kcal/mol): -1665.474774445
Atomization free energy at 298.15 K (kcal/mol): -1538.126842967