Molecule SMILES: CN1C2CC(O)C12C#C
Rotational constants A, B, C (GHz): 2.27339, 1.46688, 1.27144
Dipole moment mu (Debye): 0.9983
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1100.7529
Zero-point vibrational energy (Hartree): 0.145501
Internal energy at 0 K (Hartree): -401.859911
Internal energy at 298.15 K (Hartree): -401.850892
Enthalpy at 298.15 K (Hartree): -401.849947
Free energy at 298.15 K (Hartree): -401.893163
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1745.48530949
Atomization energy at 298.15 K (kcal/mol): -1755.824147774
Atomization enthalpy at 298.15 K (kcal/mol): -1765.899432278
Atomization free energy at 298.15 K (kcal/mol): -1623.473714548