Molecule SMILES: O=C1CNC11CC1C#C
Rotational constants A, B, C (GHz): 2.68933, 1.38648, 1.11281
Dipole moment mu (Debye): 2.4834
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1115.2261
Zero-point vibrational energy (Hartree): 0.122395
Internal energy at 0 K (Hartree): -400.688076
Internal energy at 298.15 K (Hartree): -400.679606
Enthalpy at 298.15 K (Hartree): -400.678662
Free energy at 298.15 K (Hartree): -400.721413
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1637.999920389
Atomization energy at 298.15 K (kcal/mol): -1646.906155626
Atomization enthalpy at 298.15 K (kcal/mol): -1655.796075629
Atomization free energy at 298.15 K (kcal/mol): -1529.412625484