Molecule SMILES: N#CC12CC1C1NC1C2
Rotational constants A, B, C (GHz): 4.03409, 1.29698, 1.15497
Dipole moment mu (Debye): 4.8685
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1061.7897
Zero-point vibrational energy (Hartree): 0.138831
Internal energy at 0 K (Hartree): -380.857711
Internal energy at 298.15 K (Hartree): -380.850635
Enthalpy at 298.15 K (Hartree): -380.849691
Free energy at 298.15 K (Hartree): -380.889074
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1732.176471109
Atomization energy at 298.15 K (kcal/mol): -1742.8460066361
Atomization enthalpy at 298.15 K (kcal/mol): -1752.328922644
Atomization free energy at 298.15 K (kcal/mol): -1615.612909305