Molecule SMILES: O=C(C#C)C12CN1CC2
Rotational constants A, B, C (GHz): 3.09847, 1.37165, 1.06319
Dipole moment mu (Debye): 2.5924
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1119.0596
Zero-point vibrational energy (Hartree): 0.123089
Internal energy at 0 K (Hartree): -400.677685
Internal energy at 298.15 K (Hartree): -400.669457
Enthalpy at 298.15 K (Hartree): -400.668513
Free energy at 298.15 K (Hartree): -400.71087
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1631.4794743701
Atomization energy at 298.15 K (kcal/mol): -1640.5375667851
Atomization enthalpy at 298.15 K (kcal/mol): -1649.427486788
Atomization free energy at 298.15 K (kcal/mol): -1522.7967980971