Molecule SMILES: N#CC12CC3C1NC23
Rotational constants A, B, C (GHz): 4.17742, 2.01592, 1.61847
Dipole moment mu (Debye): 5.3113
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 782.3492
Zero-point vibrational energy (Hartree): 0.109146
Internal energy at 0 K (Hartree): -341.499002
Internal energy at 298.15 K (Hartree): -341.493018
Enthalpy at 298.15 K (Hartree): -341.492074
Free energy at 298.15 K (Hartree): -341.529052
Heat capacity at 298.15 K (cal/mol K): 23.466
Atomization energy at 0 K (kcal/mol): -1411.27401609
Atomization energy at 298.15 K (kcal/mol): -1419.9625057041
Atomization enthalpy at 298.15 K (kcal/mol): -1427.667061206
Atomization free energy at 298.15 K (kcal/mol): -1316.384615146