Molecule SMILES: OCCC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.5705, 0.95805, 0.86034
Dipole moment mu (Debye): 3.6805
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1398.7594
Zero-point vibrational energy (Hartree): 0.146438
Internal energy at 0 K (Hartree): -439.074093
Internal energy at 298.15 K (Hartree): -439.064338
Enthalpy at 298.15 K (Hartree): -439.063394
Free energy at 298.15 K (Hartree): -439.109404
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1743.2105893651
Atomization energy at 298.15 K (kcal/mol): -1753.086953516
Atomization enthalpy at 298.15 K (kcal/mol): -1763.162865529
Atomization free energy at 298.15 K (kcal/mol): -1622.235011782