Molecule SMILES: CC12C3CC1N3C2C#N
Rotational constants A, B, C (GHz): 3.10828, 1.48089, 1.22548
Dipole moment mu (Debye): 4.6871
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1041.7367
Zero-point vibrational energy (Hartree): 0.136085
Internal energy at 0 K (Hartree): -380.790692
Internal energy at 298.15 K (Hartree): -380.783058
Enthalpy at 298.15 K (Hartree): -380.782114
Free energy at 298.15 K (Hartree): -380.822703
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1690.121445438
Atomization energy at 298.15 K (kcal/mol): -1700.440830943
Atomization enthalpy at 298.15 K (kcal/mol): -1709.923746951
Atomization free energy at 298.15 K (kcal/mol): -1573.9645094661