Molecule SMILES: N#CC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.31446, 1.76487, 1.23296
Dipole moment mu (Debye): 3.9741
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1036.5779
Zero-point vibrational energy (Hartree): 0.136567
Internal energy at 0 K (Hartree): -380.816697
Internal energy at 298.15 K (Hartree): -380.808996
Enthalpy at 298.15 K (Hartree): -380.808052
Free energy at 298.15 K (Hartree): -380.848927
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1706.439816983
Atomization energy at 298.15 K (kcal/mol): -1716.717159385
Atomization enthalpy at 298.15 K (kcal/mol): -1726.200075393
Atomization free energy at 298.15 K (kcal/mol): -1590.420305482