Molecule SMILES: OCCCC(CO)C#N
Rotational constants A, B, C (GHz): 3.30683, 0.65469, 0.56981
Dipole moment mu (Debye): 4.2676
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1904.0203
Zero-point vibrational energy (Hartree): 0.169215
Internal energy at 0 K (Hartree): -440.291293
Internal energy at 298.15 K (Hartree): -440.280468
Enthalpy at 298.15 K (Hartree): -440.279524
Free energy at 298.15 K (Hartree): -440.328371
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1879.1629242511
Atomization energy at 298.15 K (kcal/mol): -1890.1449592601
Atomization enthalpy at 298.15 K (kcal/mol): -1901.406863283
Atomization free energy at 298.15 K (kcal/mol): -1745.925193299