Molecule SMILES: CCC(C)(O)CC#N
Rotational constants A, B, C (GHz): 4.4071, 1.14643, 1.12741
Dipole moment mu (Debye): 4.7773
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1141.785
Zero-point vibrational energy (Hartree): 0.162905
Internal energy at 0 K (Hartree): -365.088675
Internal energy at 298.15 K (Hartree): -365.079051
Enthalpy at 298.15 K (Hartree): -365.078107
Free energy at 298.15 K (Hartree): -365.122619
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1792.5422094001
Atomization energy at 298.15 K (kcal/mol): -1803.389329974
Atomization enthalpy at 298.15 K (kcal/mol): -1814.058865501
Atomization free energy at 298.15 K (kcal/mol): -1666.721007319