Molecule SMILES: O=C1CNC2CC12C#C
Rotational constants A, B, C (GHz): 2.63336, 1.60556, 1.16375
Dipole moment mu (Debye): 2.7666
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1052.0166
Zero-point vibrational energy (Hartree): 0.124335
Internal energy at 0 K (Hartree): -400.714357
Internal energy at 298.15 K (Hartree): -400.706445
Enthalpy at 298.15 K (Hartree): -400.705501
Free energy at 298.15 K (Hartree): -400.74668
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1654.491484418
Atomization energy at 298.15 K (kcal/mol): -1663.747869677
Atomization enthalpy at 298.15 K (kcal/mol): -1672.63778968
Atomization free energy at 298.15 K (kcal/mol): -1545.267895387