Molecule SMILES: CN1CC2(OCC12)C#C
Rotational constants A, B, C (GHz): 2.71838, 1.41789, 1.11423
Dipole moment mu (Debye): 2.1968
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1140.8369
Zero-point vibrational energy (Hartree): 0.145924
Internal energy at 0 K (Hartree): -401.856466
Internal energy at 298.15 K (Hartree): -401.847943
Enthalpy at 298.15 K (Hartree): -401.846999
Free energy at 298.15 K (Hartree): -401.889464
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1743.323540985
Atomization energy at 298.15 K (kcal/mol): -1753.973623733
Atomization enthalpy at 298.15 K (kcal/mol): -1764.049535746
Atomization free energy at 298.15 K (kcal/mol): -1621.152558757