Molecule SMILES: OC12C(C#C)C1N1CC21
Rotational constants A, B, C (GHz): 2.48835, 1.64555, 1.22598
Dipole moment mu (Debye): 2.1793
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1029.4682
Zero-point vibrational energy (Hartree): 0.122362
Internal energy at 0 K (Hartree): -400.607199
Internal energy at 298.15 K (Hartree): -400.599276
Enthalpy at 298.15 K (Hartree): -400.598332
Free energy at 298.15 K (Hartree): -400.639199
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1587.248874996
Atomization energy at 298.15 K (kcal/mol): -1596.4983576561
Atomization enthalpy at 298.15 K (kcal/mol): -1605.388277659
Atomization free energy at 298.15 K (kcal/mol): -1477.8226005581