Molecule SMILES: N#CCC1CCC11CN1
Rotational constants A, B, C (GHz): 3.3559, 1.0066, 0.85005
Dipole moment mu (Debye): 2.9061
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1356.6133
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -382.048712
Internal energy at 298.15 K (Hartree): -382.04006
Enthalpy at 298.15 K (Hartree): -382.039116
Free energy at 298.15 K (Hartree): -382.082719
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1851.6886977041
Atomization energy at 298.15 K (kcal/mol): -1863.146384535
Atomization enthalpy at 298.15 K (kcal/mol): -1873.815292553
Atomization free energy at 298.15 K (kcal/mol): -1723.413307924