Molecule SMILES: N#CC1NCC11CCC1
Rotational constants A, B, C (GHz): 2.49046, 1.42194, 1.08527
Dipole moment mu (Debye): 4.5917
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1161.715
Zero-point vibrational energy (Hartree): 0.160719
Internal energy at 0 K (Hartree): -382.047921
Internal energy at 298.15 K (Hartree): -382.03962
Enthalpy at 298.15 K (Hartree): -382.038675
Free energy at 298.15 K (Hartree): -382.081163
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1851.192338085
Atomization energy at 298.15 K (kcal/mol): -1862.870280575
Atomization enthalpy at 298.15 K (kcal/mol): -1873.538561084
Atomization free energy at 298.15 K (kcal/mol): -1722.43690392