Molecule SMILES: CCC(CO)(OC)C#N
Rotational constants A, B, C (GHz): 1.69333, 1.57449, 1.09476
Dipole moment mu (Debye): 2.523
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1231.1456
Zero-point vibrational energy (Hartree): 0.168022
Internal energy at 0 K (Hartree): -440.284171
Internal energy at 298.15 K (Hartree): -440.273353
Enthalpy at 298.15 K (Hartree): -440.272409
Free energy at 298.15 K (Hartree): -440.319937
Heat capacity at 298.15 K (cal/mol K): 38.231
Atomization energy at 0 K (kcal/mol): -1874.6938051531
Atomization energy at 298.15 K (kcal/mol): -1885.680232725
Atomization enthalpy at 298.15 K (kcal/mol): -1896.942136748
Atomization free energy at 298.15 K (kcal/mol): -1740.632782393