Molecule SMILES: C#CC1OCCN2CC12
Rotational constants A, B, C (GHz): 3.16057, 1.41302, 1.09492
Dipole moment mu (Debye): 0.3108
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1111.8222
Zero-point vibrational energy (Hartree): 0.148273
Internal energy at 0 K (Hartree): -401.87512
Internal energy at 298.15 K (Hartree): -401.867217
Enthalpy at 298.15 K (Hartree): -401.866273
Free energy at 298.15 K (Hartree): -401.907536
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1755.029093871
Atomization energy at 298.15 K (kcal/mol): -1766.068232199
Atomization enthalpy at 298.15 K (kcal/mol): -1776.144144212
Atomization free energy at 298.15 K (kcal/mol): -1632.492901405