Molecule SMILES: CN1CC(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.03489, 1.5163, 1.2676
Dipole moment mu (Debye): 1.342
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1139.4801
Zero-point vibrational energy (Hartree): 0.167918
Internal energy at 0 K (Hartree): -403.087806
Internal energy at 298.15 K (Hartree): -403.077812
Enthalpy at 298.15 K (Hartree): -403.076867
Free energy at 298.15 K (Hartree): -403.122023
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1888.148853131
Atomization energy at 298.15 K (kcal/mol): -1899.652975628
Atomization enthalpy at 298.15 K (kcal/mol): -1910.914252142
Atomization free energy at 298.15 K (kcal/mol): -1753.371842602