Molecule SMILES: CN1CC2OCC12C#C
Rotational constants A, B, C (GHz): 2.26166, 1.76237, 1.22223
Dipole moment mu (Debye): 1.8778
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1065.1482
Zero-point vibrational energy (Hartree): 0.146027
Internal energy at 0 K (Hartree): -401.85674
Internal energy at 298.15 K (Hartree): -401.848197
Enthalpy at 298.15 K (Hartree): -401.847253
Free energy at 298.15 K (Hartree): -401.889673
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1743.495478451
Atomization energy at 298.15 K (kcal/mol): -1754.1330110191
Atomization enthalpy at 298.15 K (kcal/mol): -1764.208923032
Atomization free energy at 298.15 K (kcal/mol): -1621.283708138