Molecule SMILES: CC12CC3CN1C23C#C
Rotational constants A, B, C (GHz): 2.48709, 1.66663, 1.29884
Dipole moment mu (Debye): 1.7119
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1048.8872
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -364.72218
Internal energy at 298.15 K (Hartree): -364.714125
Enthalpy at 298.15 K (Hartree): -364.71318
Free energy at 298.15 K (Hartree): -364.754404
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1795.733720174
Atomization energy at 298.15 K (kcal/mol): -1806.6781046431
Atomization enthalpy at 298.15 K (kcal/mol): -1816.753389147
Atomization free energy at 298.15 K (kcal/mol): -1673.3330696521