Molecule SMILES: N#CCNC1C2CC1C2
Rotational constants A, B, C (GHz): 5.67342, 0.75725, 0.74286
Dipole moment mu (Debye): 4.301
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1539.9617
Zero-point vibrational energy (Hartree): 0.160972
Internal energy at 0 K (Hartree): -382.014645
Internal energy at 298.15 K (Hartree): -382.006471
Enthalpy at 298.15 K (Hartree): -382.005526
Free energy at 298.15 K (Hartree): -382.048429
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1830.311348601
Atomization energy at 298.15 K (kcal/mol): -1842.068984734
Atomization enthalpy at 298.15 K (kcal/mol): -1852.737265243
Atomization free energy at 298.15 K (kcal/mol): -1701.896024314