Molecule SMILES: N#CC12CC1C1CN2C1
Rotational constants A, B, C (GHz): 3.35961, 1.58946, 1.36484
Dipole moment mu (Debye): 5.1709
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 961.7652
Zero-point vibrational energy (Hartree): 0.13905
Internal energy at 0 K (Hartree): -380.813051
Internal energy at 298.15 K (Hartree): -380.806415
Enthalpy at 298.15 K (Hartree): -380.805471
Free energy at 298.15 K (Hartree): -380.843927
Heat capacity at 298.15 K (cal/mol K): 27.386
Atomization energy at 0 K (kcal/mol): -1704.151919169
Atomization energy at 298.15 K (kcal/mol): -1715.0975586561
Atomization enthalpy at 298.15 K (kcal/mol): -1724.580474664
Atomization free energy at 298.15 K (kcal/mol): -1587.282760482