Molecule SMILES: N#CC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.31611, 1.34596, 1.15323
Dipole moment mu (Debye): 4.4074
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1115.2604
Zero-point vibrational energy (Hartree): 0.174611
Internal energy at 0 K (Hartree): -366.036583
Internal energy at 298.15 K (Hartree): -366.029
Enthalpy at 298.15 K (Hartree): -366.028056
Free energy at 298.15 K (Hartree): -366.068359
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1992.681812387
Atomization energy at 298.15 K (kcal/mol): -2005.699486592
Atomization enthalpy at 298.15 K (kcal/mol): -2016.961390615
Atomization free energy at 298.15 K (kcal/mol): -1856.629076061