Molecule SMILES: C#CC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.5425, 1.41503, 1.20876
Dipole moment mu (Debye): 0.5299
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1055.3253
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -401.866789
Internal energy at 298.15 K (Hartree): -401.859202
Enthalpy at 298.15 K (Hartree): -401.858258
Free energy at 298.15 K (Hartree): -401.898502
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1749.801316392
Atomization energy at 298.15 K (kcal/mol): -1761.038747564
Atomization enthalpy at 298.15 K (kcal/mol): -1771.114659577
Atomization free energy at 298.15 K (kcal/mol): -1626.823985099