Molecule SMILES: CC12CC1N1CC21C#C
Rotational constants A, B, C (GHz): 2.68198, 1.69128, 1.20004
Dipole moment mu (Debye): 1.6876
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1057.5684
Zero-point vibrational energy (Hartree): 0.145718
Internal energy at 0 K (Hartree): -364.694184
Internal energy at 298.15 K (Hartree): -364.685877
Enthalpy at 298.15 K (Hartree): -364.684933
Free energy at 298.15 K (Hartree): -364.726506
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1778.16597821
Atomization energy at 298.15 K (kcal/mol): -1788.9522304111
Atomization enthalpy at 298.15 K (kcal/mol): -1799.028142424
Atomization free energy at 298.15 K (kcal/mol): -1655.82682357