Molecule SMILES: N#CC1C2CN3CC3C12
Rotational constants A, B, C (GHz): 2.74092, 1.64021, 1.411
Dipole moment mu (Debye): 3.7394
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 967.4473
Zero-point vibrational energy (Hartree): 0.138704
Internal energy at 0 K (Hartree): -380.841211
Internal energy at 298.15 K (Hartree): -380.834153
Enthalpy at 298.15 K (Hartree): -380.833208
Free energy at 298.15 K (Hartree): -380.872684
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1721.822572609
Atomization energy at 298.15 K (kcal/mol): -1732.5034032981
Atomization enthalpy at 298.15 K (kcal/mol): -1741.985691797
Atomization free energy at 298.15 K (kcal/mol): -1605.328036795