Molecule SMILES: N#CC1C2CC1C21CN1
Rotational constants A, B, C (GHz): 4.97595, 1.09003, 1.01073
Dipole moment mu (Debye): 3.8201
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1168.5386
Zero-point vibrational energy (Hartree): 0.137591
Internal energy at 0 K (Hartree): -380.798132
Internal energy at 298.15 K (Hartree): -380.790795
Enthalpy at 298.15 K (Hartree): -380.789851
Free energy at 298.15 K (Hartree): -380.829837
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1694.790112398
Atomization energy at 298.15 K (kcal/mol): -1705.2958680761
Atomization enthalpy at 298.15 K (kcal/mol): -1714.778784084
Atomization free energy at 298.15 K (kcal/mol): -1578.441158672