Molecule SMILES: CC12CC3N(C1)C23C#N
Rotational constants A, B, C (GHz): 2.59258, 1.60923, 1.32905
Dipole moment mu (Debye): 4.8289
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1017.9946
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -380.825515
Internal energy at 298.15 K (Hartree): -380.817879
Enthalpy at 298.15 K (Hartree): -380.816935
Free energy at 298.15 K (Hartree): -380.857474
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1711.973191345
Atomization energy at 298.15 K (kcal/mol): -1722.2913218321
Atomization enthalpy at 298.15 K (kcal/mol): -1731.77423784
Atomization free energy at 298.15 K (kcal/mol): -1595.7836249051