Molecule SMILES: C#CC12CCC3CC1N23
Rotational constants A, B, C (GHz): 3.54385, 1.48347, 1.24354
Dipole moment mu (Debye): 2.0151
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1035.0087
Zero-point vibrational energy (Hartree): 0.149091
Internal energy at 0 K (Hartree): -364.750414
Internal energy at 298.15 K (Hartree): -364.743108
Enthalpy at 298.15 K (Hartree): -364.742164
Free energy at 298.15 K (Hartree): -364.781812
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1813.45080928
Atomization energy at 298.15 K (kcal/mol): -1824.8651979901
Atomization enthalpy at 298.15 K (kcal/mol): -1834.941110003
Atomization free energy at 298.15 K (kcal/mol): -1690.5318363241