Molecule SMILES: CN1CC2(C1)OC2C#C
Rotational constants A, B, C (GHz): 3.76562, 0.99625, 0.87641
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1351.4164
Zero-point vibrational energy (Hartree): 0.144908
Internal energy at 0 K (Hartree): -401.858884
Internal energy at 298.15 K (Hartree): -401.849938
Enthalpy at 298.15 K (Hartree): -401.848994
Free energy at 298.15 K (Hartree): -401.892728
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1744.840857747
Atomization energy at 298.15 K (kcal/mol): -1755.2255041881
Atomization enthalpy at 298.15 K (kcal/mol): -1765.301416201
Atomization free energy at 298.15 K (kcal/mol): -1623.200748133