Molecule SMILES: CCC(O)(CCO)C#N
Rotational constants A, B, C (GHz): 2.55312, 0.97405, 0.84334
Dipole moment mu (Debye): 3.6695
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1456.2031
Zero-point vibrational energy (Hartree): 0.167696
Internal energy at 0 K (Hartree): -440.292116
Internal energy at 298.15 K (Hartree): -440.281112
Enthalpy at 298.15 K (Hartree): -440.280168
Free energy at 298.15 K (Hartree): -440.328269
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -1879.6793641581
Atomization energy at 298.15 K (kcal/mol): -1890.549075056
Atomization enthalpy at 298.15 K (kcal/mol): -1901.810979079
Atomization free energy at 298.15 K (kcal/mol): -1745.861187381