Molecule SMILES: CC12C3CN1CC23C#N
Rotational constants A, B, C (GHz): 2.81818, 1.52748, 1.28994
Dipole moment mu (Debye): 3.3174
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1028.3929
Zero-point vibrational energy (Hartree): 0.136959
Internal energy at 0 K (Hartree): -380.818323
Internal energy at 298.15 K (Hartree): -380.810636
Enthalpy at 298.15 K (Hartree): -380.809692
Free energy at 298.15 K (Hartree): -380.85037
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1707.4601466171
Atomization energy at 298.15 K (kcal/mol): -1717.7462741451
Atomization enthalpy at 298.15 K (kcal/mol): -1727.229190153
Atomization free energy at 298.15 K (kcal/mol): -1591.325800969