Molecule SMILES: CC1(CC(O1)C#N)C#C
Rotational constants A, B, C (GHz): 2.71951, 1.26464, 1.00008
Dipole moment mu (Debye): 4.4329
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1192.3754
Zero-point vibrational energy (Hartree): 0.12182
Internal energy at 0 K (Hartree): -400.707617
Internal energy at 298.15 K (Hartree): -400.698663
Enthalpy at 298.15 K (Hartree): -400.697719
Free energy at 298.15 K (Hartree): -400.741828
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1650.2620737581
Atomization energy at 298.15 K (kcal/mol): -1658.864594639
Atomization enthalpy at 298.15 K (kcal/mol): -1667.754514642
Atomization free energy at 298.15 K (kcal/mol): -1542.223221719