Molecule SMILES: CN1CC2(O)CC12C#C
Rotational constants A, B, C (GHz): 1.95421, 1.79059, 1.13684
Dipole moment mu (Debye): 2.1282
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1125.2191
Zero-point vibrational energy (Hartree): 0.144355
Internal energy at 0 K (Hartree): -401.859243
Internal energy at 298.15 K (Hartree): -401.849802
Enthalpy at 298.15 K (Hartree): -401.848858
Free energy at 298.15 K (Hartree): -401.893336
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1745.066133478
Atomization energy at 298.15 K (kcal/mol): -1755.140162964
Atomization enthalpy at 298.15 K (kcal/mol): -1765.216074977
Atomization free energy at 298.15 K (kcal/mol): -1623.582273605