Molecule SMILES: CN1CC(C)(O)C1C#C
Rotational constants A, B, C (GHz): 1.80795, 1.68434, 1.07364
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1219.6838
Zero-point vibrational energy (Hartree): 0.167103
Internal energy at 0 K (Hartree): -403.085766
Internal energy at 298.15 K (Hartree): -403.075654
Enthalpy at 298.15 K (Hartree): -403.07471
Free energy at 298.15 K (Hartree): -403.120202
Heat capacity at 298.15 K (cal/mol K): 37.782
Atomization energy at 0 K (kcal/mol): -1886.868734771
Atomization energy at 298.15 K (kcal/mol): -1898.298811206
Atomization enthalpy at 298.15 K (kcal/mol): -1909.560715229
Atomization free energy at 298.15 K (kcal/mol): -1752.229148713