Molecule SMILES: N#CC12CN3CC1C2C3
Rotational constants A, B, C (GHz): 3.86095, 1.3805, 1.35695
Dipole moment mu (Debye): 3.8324
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 985.7509
Zero-point vibrational energy (Hartree): 0.14055
Internal energy at 0 K (Hartree): -380.880001
Internal energy at 298.15 K (Hartree): -380.873539
Enthalpy at 298.15 K (Hartree): -380.872595
Free energy at 298.15 K (Hartree): -380.910766
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1746.163646719
Atomization energy at 298.15 K (kcal/mol): -1757.218472772
Atomization enthalpy at 298.15 K (kcal/mol): -1766.70138878
Atomization free energy at 298.15 K (kcal/mol): -1629.224834533