Molecule SMILES: CC(C)(C#N)OC=O
Rotational constants A, B, C (GHz): 3.46677, 1.32146, 1.21294
Dipole moment mu (Debye): 4.9886
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1028.8352
Zero-point vibrational energy (Hartree): 0.115648
Internal energy at 0 K (Hartree): -399.831291
Internal energy at 298.15 K (Hartree): -399.822452
Enthalpy at 298.15 K (Hartree): -399.821508
Free energy at 298.15 K (Hartree): -399.864627
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1495.0408200091
Atomization energy at 298.15 K (kcal/mol): -1502.825696663
Atomization enthalpy at 298.15 K (kcal/mol): -1511.12324817
Atomization free energy at 298.15 K (kcal/mol): -1395.323992328