Molecule SMILES: C#CC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.88605, 1.33411, 1.09199
Dipole moment mu (Debye): 4.4308
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1090.7614
Zero-point vibrational energy (Hartree): 0.099735
Internal energy at 0 K (Hartree): -399.477902
Internal energy at 298.15 K (Hartree): -399.470023
Enthalpy at 298.15 K (Hartree): -399.469079
Free energy at 298.15 K (Hartree): -399.510442
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1506.456463737
Atomization energy at 298.15 K (kcal/mol): -1513.9564513051
Atomization enthalpy at 298.15 K (kcal/mol): -1521.660379298
Atomization free energy at 298.15 K (kcal/mol): -1410.740005931