Molecule SMILES: OCC1(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.53397, 1.36544, 1.0802
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1105.3339
Zero-point vibrational energy (Hartree): 0.098421
Internal energy at 0 K (Hartree): -473.803465
Internal energy at 298.15 K (Hartree): -473.794553
Enthalpy at 298.15 K (Hartree): -473.793608
Free energy at 298.15 K (Hartree): -473.837905
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1437.3984707781
Atomization energy at 298.15 K (kcal/mol): -1444.2489865311
Atomization enthalpy at 298.15 K (kcal/mol): -1451.9522870151
Atomization free energy at 298.15 K (kcal/mol): -1342.362232728