Molecule SMILES: N#CC1C2C3CCC3N12
Rotational constants A, B, C (GHz): 2.63104, 1.84596, 1.42667
Dipole moment mu (Debye): 3.411
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 942.8457
Zero-point vibrational energy (Hartree): 0.137653
Internal energy at 0 K (Hartree): -380.800062
Internal energy at 298.15 K (Hartree): -380.792966
Enthalpy at 298.15 K (Hartree): -380.792022
Free energy at 298.15 K (Hartree): -380.831385
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1696.0012047681
Atomization energy at 298.15 K (kcal/mol): -1706.658190115
Atomization enthalpy at 298.15 K (kcal/mol): -1716.141106123
Atomization free energy at 298.15 K (kcal/mol): -1579.412542604