Molecule SMILES: CC(CO)C1OC1C#N
Rotational constants A, B, C (GHz): 3.28597, 0.92475, 0.80719
Dipole moment mu (Debye): 2.7642
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1410.6747
Zero-point vibrational energy (Hartree): 0.145644
Internal energy at 0 K (Hartree): -439.06436
Internal energy at 298.15 K (Hartree): -439.054619
Enthalpy at 298.15 K (Hartree): -439.053674
Free energy at 298.15 K (Hartree): -439.10021
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1737.1030442681
Atomization energy at 298.15 K (kcal/mol): -1746.988193545
Atomization enthalpy at 298.15 K (kcal/mol): -1757.063478049
Atomization free energy at 298.15 K (kcal/mol): -1616.465694036