Molecule SMILES: CC12C3CC(C1C#N)N23
Rotational constants A, B, C (GHz): 2.58693, 1.70397, 1.27603
Dipole moment mu (Debye): 2.3842
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1014.1834
Zero-point vibrational energy (Hartree): 0.137084
Internal energy at 0 K (Hartree): -380.834996
Internal energy at 298.15 K (Hartree): -380.82738
Enthalpy at 298.15 K (Hartree): -380.826436
Free energy at 298.15 K (Hartree): -380.867028
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1717.9226041741
Atomization energy at 298.15 K (kcal/mol): -1728.2532848411
Atomization enthalpy at 298.15 K (kcal/mol): -1737.736200849
Atomization free energy at 298.15 K (kcal/mol): -1601.7788458911