Molecule SMILES: CC12NC1CC2(C)C#C
Rotational constants A, B, C (GHz): 2.37013, 1.51311, 1.3201
Dipole moment mu (Debye): 1.5275
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1098.0081
Zero-point vibrational energy (Hartree): 0.168935
Internal energy at 0 K (Hartree): -365.944014
Internal energy at 298.15 K (Hartree): -365.934736
Enthalpy at 298.15 K (Hartree): -365.933792
Free energy at 298.15 K (Hartree): -365.977197
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -1934.593931766
Atomization energy at 298.15 K (kcal/mol): -1946.547978216
Atomization enthalpy at 298.15 K (kcal/mol): -1957.809882239
Atomization free energy at 298.15 K (kcal/mol): -1799.424100603