Molecule SMILES: OCC(COC=N)C#C
Rotational constants A, B, C (GHz): 2.78666, 0.89434, 0.69518
Dipole moment mu (Debye): 4.2278
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1566.7395
Zero-point vibrational energy (Hartree): 0.145173
Internal energy at 0 K (Hartree): -439.038206
Internal energy at 298.15 K (Hartree): -439.028033
Enthalpy at 298.15 K (Hartree): -439.027089
Free energy at 298.15 K (Hartree): -439.074546
Heat capacity at 298.15 K (cal/mol K): 35.55
Atomization energy at 0 K (kcal/mol): -1720.6911738821
Atomization energy at 298.15 K (kcal/mol): -1730.305239271
Atomization enthalpy at 298.15 K (kcal/mol): -1740.381151284
Atomization free energy at 298.15 K (kcal/mol): -1600.36130306