Molecule SMILES: CC1CC2NC2(C1)C#C
Rotational constants A, B, C (GHz): 3.40211, 1.14154, 0.9814
Dipole moment mu (Debye): 1.1746
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1272.7086
Zero-point vibrational energy (Hartree): 0.171141
Internal energy at 0 K (Hartree): -365.972936
Internal energy at 298.15 K (Hartree): -365.96424
Enthalpy at 298.15 K (Hartree): -365.963295
Free energy at 298.15 K (Hartree): -366.006191
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1952.742747064
Atomization energy at 298.15 K (kcal/mol): -1965.0620037521
Atomization enthalpy at 298.15 K (kcal/mol): -1976.323280266
Atomization free energy at 298.15 K (kcal/mol): -1817.6180965491