Molecule SMILES: COCCC(OC)C#N
Rotational constants A, B, C (GHz): 3.07135, 0.72865, 0.60805
Dipole moment mu (Debye): 4.1285
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1827.4432
Zero-point vibrational energy (Hartree): 0.168035
Internal energy at 0 K (Hartree): -440.272734
Internal energy at 298.15 K (Hartree): -440.261831
Enthalpy at 298.15 K (Hartree): -440.260887
Free energy at 298.15 K (Hartree): -440.309947
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -1867.5169847201
Atomization energy at 298.15 K (kcal/mol): -1878.450074027
Atomization enthalpy at 298.15 K (kcal/mol): -1889.7119780501
Atomization free energy at 298.15 K (kcal/mol): -1734.363967483