Molecule SMILES: O=C1CNC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.58423, 1.2032, 1.10363
Dipole moment mu (Debye): 2.1825
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1116.949
Zero-point vibrational energy (Hartree): 0.124051
Internal energy at 0 K (Hartree): -400.714111
Internal energy at 298.15 K (Hartree): -400.706205
Enthalpy at 298.15 K (Hartree): -400.705261
Free energy at 298.15 K (Hartree): -400.746515
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1654.337117204
Atomization energy at 298.15 K (kcal/mol): -1663.5972675171
Atomization enthalpy at 298.15 K (kcal/mol): -1672.48718752
Atomization free energy at 298.15 K (kcal/mol): -1545.164356402