Molecule SMILES: CCC(O)(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.06628, 1.4177, 1.0483
Dipole moment mu (Debye): 4.8975
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1239.398
Zero-point vibrational energy (Hartree): 0.167779
Internal energy at 0 K (Hartree): -440.302071
Internal energy at 298.15 K (Hartree): -440.291391
Enthalpy at 298.15 K (Hartree): -440.290447
Free energy at 298.15 K (Hartree): -440.337197
Heat capacity at 298.15 K (cal/mol K): 39.044
Atomization energy at 0 K (kcal/mol): -1885.9262162531
Atomization energy at 298.15 K (kcal/mol): -1896.999240067
Atomization enthalpy at 298.15 K (kcal/mol): -1908.26114409
Atomization free energy at 298.15 K (kcal/mol): -1751.463587733