Molecule SMILES: C#CC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 3.80231, 1.01705, 0.95023
Dipole moment mu (Debye): 3.485
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1237.5119
Zero-point vibrational energy (Hartree): 0.124489
Internal energy at 0 K (Hartree): -400.728463
Internal energy at 298.15 K (Hartree): -400.720041
Enthalpy at 298.15 K (Hartree): -400.719097
Free energy at 298.15 K (Hartree): -400.762547
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1663.343126372
Atomization energy at 298.15 K (kcal/mol): -1672.2794820411
Atomization enthalpy at 298.15 K (kcal/mol): -1681.169402044
Atomization free energy at 298.15 K (kcal/mol): -1555.2245806901