Molecule SMILES: O=C1C(NC11CC1)C#C
Rotational constants A, B, C (GHz): 3.17013, 1.21692, 1.04677
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1168.2944
Zero-point vibrational energy (Hartree): 0.122435
Internal energy at 0 K (Hartree): -400.687721
Internal energy at 298.15 K (Hartree): -400.679223
Enthalpy at 298.15 K (Hartree): -400.678279
Free energy at 298.15 K (Hartree): -400.721303
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1637.777154694
Atomization energy at 298.15 K (kcal/mol): -1646.665819679
Atomization enthalpy at 298.15 K (kcal/mol): -1655.555739682
Atomization free energy at 298.15 K (kcal/mol): -1529.343599494