Molecule SMILES: CC#CC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.40542, 1.12681, 0.87226
Dipole moment mu (Debye): 4.6195
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1367.2187
Zero-point vibrational energy (Hartree): 0.122244
Internal energy at 0 K (Hartree): -400.709355
Internal energy at 298.15 K (Hartree): -400.699841
Enthalpy at 298.15 K (Hartree): -400.698897
Free energy at 298.15 K (Hartree): -400.745712
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1651.3526844001
Atomization energy at 298.15 K (kcal/mol): -1659.6038002411
Atomization enthalpy at 298.15 K (kcal/mol): -1668.493720244
Atomization free energy at 298.15 K (kcal/mol): -1544.6604666751