Molecule SMILES: N#CC12CCC1C1CN21
Rotational constants A, B, C (GHz): 2.82453, 1.64193, 1.32154
Dipole moment mu (Debye): 5.1955
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 992.4155
Zero-point vibrational energy (Hartree): 0.137444
Internal energy at 0 K (Hartree): -380.810266
Internal energy at 298.15 K (Hartree): -380.803104
Enthalpy at 298.15 K (Hartree): -380.802159
Free energy at 298.15 K (Hartree): -380.841645
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1702.404306604
Atomization energy at 298.15 K (kcal/mol): -1713.0198763571
Atomization enthalpy at 298.15 K (kcal/mol): -1722.502164856
Atomization free energy at 298.15 K (kcal/mol): -1585.8507849441