Molecule SMILES: N#CC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.97282, 1.65663, 1.54488
Dipole moment mu (Debye): 3.0272
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 808.0802
Zero-point vibrational energy (Hartree): 0.109229
Internal energy at 0 K (Hartree): -341.523471
Internal energy at 298.15 K (Hartree): -341.517508
Enthalpy at 298.15 K (Hartree): -341.516564
Free energy at 298.15 K (Hartree): -341.553547
Heat capacity at 298.15 K (cal/mol K): 23.142
Atomization energy at 0 K (kcal/mol): -1426.628533811
Atomization energy at 298.15 K (kcal/mol): -1435.3302011141
Atomization enthalpy at 298.15 K (kcal/mol): -1443.034756616
Atomization free energy at 298.15 K (kcal/mol): -1331.755448101