Molecule SMILES: CC#CC1(CC#N)CO1
Rotational constants A, B, C (GHz): 1.8515, 1.27568, 0.83796
Dipole moment mu (Debye): 4.7615
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1387.0884
Zero-point vibrational energy (Hartree): 0.121497
Internal energy at 0 K (Hartree): -400.714543
Internal energy at 298.15 K (Hartree): -400.704824
Enthalpy at 298.15 K (Hartree): -400.703879
Free energy at 298.15 K (Hartree): -400.751201
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1654.6082010921
Atomization energy at 298.15 K (kcal/mol): -1662.730677588
Atomization enthalpy at 298.15 K (kcal/mol): -1671.619970082
Atomization free energy at 298.15 K (kcal/mol): -1548.1048635761