Molecule SMILES: CCC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.51356, 1.41117, 1.07546
Dipole moment mu (Debye): 2.0762
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1210.006
Zero-point vibrational energy (Hartree): 0.183042
Internal energy at 0 K (Hartree): -383.195457
Internal energy at 298.15 K (Hartree): -383.186798
Enthalpy at 298.15 K (Hartree): -383.185854
Free energy at 298.15 K (Hartree): -383.228743
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1943.429885995
Atomization energy at 298.15 K (kcal/mol): -1956.6602857511
Atomization enthalpy at 298.15 K (kcal/mol): -1968.515185779
Atomization free energy at 298.15 K (kcal/mol): -1801.331100454