Molecule SMILES: N#CC(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 2.53641, 1.29394, 0.95759
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1242.7106
Zero-point vibrational energy (Hartree): 0.147943
Internal energy at 0 K (Hartree): -398.070352
Internal energy at 298.15 K (Hartree): -398.06158
Enthalpy at 298.15 K (Hartree): -398.060635
Free energy at 298.15 K (Hartree): -398.104567
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1716.66382112
Atomization energy at 298.15 K (kcal/mol): -1727.157026618
Atomization enthalpy at 298.15 K (kcal/mol): -1737.232311122
Atomization free energy at 298.15 K (kcal/mol): -1594.896327179