Molecule SMILES: CC12CC(N)(C#N)C1N2
Rotational constants A, B, C (GHz): 3.15383, 1.27558, 1.09593
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1150.5589
Zero-point vibrational energy (Hartree): 0.147809
Internal energy at 0 K (Hartree): -398.100675
Internal energy at 298.15 K (Hartree): -398.091874
Enthalpy at 298.15 K (Hartree): -398.09093
Free energy at 298.15 K (Hartree): -398.133797
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1735.6917765271
Atomization energy at 298.15 K (kcal/mol): -1746.1667842641
Atomization enthalpy at 298.15 K (kcal/mol): -1756.242696277
Atomization free energy at 298.15 K (kcal/mol): -1613.2384152491