Molecule SMILES: N#CC(C1CC1)N1CC1
Rotational constants A, B, C (GHz): 2.0298, 1.4966, 0.91869
Dipole moment mu (Debye): 4.3234
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1278.0074
Zero-point vibrational energy (Hartree): 0.15907
Internal energy at 0 K (Hartree): -382.031851
Internal energy at 298.15 K (Hartree): -382.022974
Enthalpy at 298.15 K (Hartree): -382.02203
Free energy at 298.15 K (Hartree): -382.066009
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1841.1082684551
Atomization energy at 298.15 K (kcal/mol): -1852.424765761
Atomization enthalpy at 298.15 K (kcal/mol): -1863.093673779
Atomization free energy at 298.15 K (kcal/mol): -1712.9276325341