Molecule SMILES: OC1(CCC2NC12)C#C
Rotational constants A, B, C (GHz): 2.63193, 1.49064, 1.31974
Dipole moment mu (Debye): 1.8278
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1045.4569
Zero-point vibrational energy (Hartree): 0.147509
Internal energy at 0 K (Hartree): -401.894145
Internal energy at 298.15 K (Hartree): -401.885802
Enthalpy at 298.15 K (Hartree): -401.884858
Free energy at 298.15 K (Hartree): -401.926626
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1766.967452596
Atomization energy at 298.15 K (kcal/mol): -1777.730486964
Atomization enthalpy at 298.15 K (kcal/mol): -1787.806398977
Atomization free energy at 298.15 K (kcal/mol): -1644.472048215