Molecule SMILES: N#CC1C2CC3CC3N12
Rotational constants A, B, C (GHz): 2.71806, 1.6758, 1.44213
Dipole moment mu (Debye): 3.3031
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 958.9348
Zero-point vibrational energy (Hartree): 0.138116
Internal energy at 0 K (Hartree): -380.836989
Internal energy at 298.15 K (Hartree): -380.829858
Enthalpy at 298.15 K (Hartree): -380.828914
Free energy at 298.15 K (Hartree): -380.868524
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1719.1732296111
Atomization energy at 298.15 K (kcal/mol): -1729.8082521431
Atomization enthalpy at 298.15 K (kcal/mol): -1739.291168151
Atomization free energy at 298.15 K (kcal/mol): -1602.717599355