Molecule SMILES: C1C(CO1)(C#CC#N)O
Rotational constants A, B, C (GHz): 3.97916, 0.78041, 0.7218
Dipole moment mu (Debye): 3.12
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1502.6185
Zero-point vibrational energy (Hartree): 0.099482
Internal energy at 0 K (Hartree): -436.636063
Internal energy at 298.15 K (Hartree): -436.627355
Enthalpy at 298.15 K (Hartree): -436.626411
Free energy at 298.15 K (Hartree): -436.670583
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1469.0280619231
Atomization energy at 298.15 K (kcal/mol): -1476.0072170211
Atomization enthalpy at 298.15 K (kcal/mol): -1483.711145014
Atomization free energy at 298.15 K (kcal/mol): -1374.298048265