Molecule SMILES: COCCC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.36425, 0.74621, 0.70304
Dipole moment mu (Debye): 3.8788
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1674.1117
Zero-point vibrational energy (Hartree): 0.167476
Internal energy at 0 K (Hartree): -440.285245
Internal energy at 298.15 K (Hartree): -440.27434
Enthalpy at 298.15 K (Hartree): -440.273395
Free energy at 298.15 K (Hartree): -440.321777
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -1875.367749819
Atomization energy at 298.15 K (kcal/mol): -1886.299584108
Atomization enthalpy at 298.15 K (kcal/mol): -1897.560860622
Atomization free energy at 298.15 K (kcal/mol): -1741.7873989531