Molecule SMILES: C#CCN1C=NC2CC12
Rotational constants A, B, C (GHz): 3.34871, 1.27604, 1.11678
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1116.5628
Zero-point vibrational energy (Hartree): 0.136398
Internal energy at 0 K (Hartree): -380.817823
Internal energy at 298.15 K (Hartree): -380.809813
Enthalpy at 298.15 K (Hartree): -380.808869
Free energy at 298.15 K (Hartree): -380.851102
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1707.146392117
Atomization energy at 298.15 K (kcal/mol): -1717.2298342381
Atomization enthalpy at 298.15 K (kcal/mol): -1726.712750246
Atomization free energy at 298.15 K (kcal/mol): -1591.7851375571