Molecule SMILES: OCC(O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.32561, 1.32005, 0.94273
Dipole moment mu (Debye): 2.4927
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1246.3471
Zero-point vibrational energy (Hartree): 0.145761
Internal energy at 0 K (Hartree): -439.010896
Internal energy at 298.15 K (Hartree): -439.001326
Enthalpy at 298.15 K (Hartree): -439.000382
Free energy at 298.15 K (Hartree): -439.045145
Heat capacity at 298.15 K (cal/mol K): 35.761
Atomization energy at 0 K (kcal/mol): -1703.5539030921
Atomization energy at 298.15 K (kcal/mol): -1713.546356408
Atomization enthalpy at 298.15 K (kcal/mol): -1723.622268421
Atomization free energy at 298.15 K (kcal/mol): -1581.911910951