Molecule SMILES: CC1(C)C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.22317, 1.57767, 1.26469
Dipole moment mu (Debye): 2.0618
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1113.0031
Zero-point vibrational energy (Hartree): 0.169091
Internal energy at 0 K (Hartree): -365.937896
Internal energy at 298.15 K (Hartree): -365.928765
Enthalpy at 298.15 K (Hartree): -365.927821
Free energy at 298.15 K (Hartree): -365.971029
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1930.754831704
Atomization energy at 298.15 K (kcal/mol): -1942.801121977
Atomization enthalpy at 298.15 K (kcal/mol): -1954.063026
Atomization free energy at 298.15 K (kcal/mol): -1795.553625091