Molecule SMILES: N#CC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.52853, 1.45883, 1.37431
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 975.3371
Zero-point vibrational energy (Hartree): 0.139342
Internal energy at 0 K (Hartree): -380.834706
Internal energy at 298.15 K (Hartree): -380.828149
Enthalpy at 298.15 K (Hartree): -380.827205
Free energy at 298.15 K (Hartree): -380.865548
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1717.740626564
Atomization energy at 298.15 K (kcal/mol): -1728.735839262
Atomization enthalpy at 298.15 K (kcal/mol): -1738.21875527
Atomization free energy at 298.15 K (kcal/mol): -1600.850132571