Molecule SMILES: N#CC1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.22294, 1.36699, 1.30895
Dipole moment mu (Debye): 4.8257
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 991.7858
Zero-point vibrational energy (Hartree): 0.139602
Internal energy at 0 K (Hartree): -380.822828
Internal energy at 298.15 K (Hartree): -380.816369
Enthalpy at 298.15 K (Hartree): -380.815425
Free energy at 298.15 K (Hartree): -380.853665
Heat capacity at 298.15 K (cal/mol K): 26.387
Atomization energy at 0 K (kcal/mol): -1710.287074662
Atomization energy at 298.15 K (kcal/mol): -1721.3437832421
Atomization enthalpy at 298.15 K (kcal/mol): -1730.82669925
Atomization free energy at 298.15 K (kcal/mol): -1593.393443124