Molecule SMILES: N#CC12CC3CCC1C23
Rotational constants A, B, C (GHz): 4.00451, 1.30242, 1.17513
Dipole moment mu (Debye): 4.6792
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1074.56
Zero-point vibrational energy (Hartree): 0.150856
Internal energy at 0 K (Hartree): -364.818307
Internal energy at 298.15 K (Hartree): -364.811265
Enthalpy at 298.15 K (Hartree): -364.810321
Free energy at 298.15 K (Hartree): -364.849654
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1856.054277817
Atomization energy at 298.15 K (kcal/mol): -1867.634328903
Atomization enthalpy at 298.15 K (kcal/mol): -1877.710240916
Atomization free energy at 298.15 K (kcal/mol): -1733.103301902