Molecule SMILES: CC(CO)OC(=O)C#N
Rotational constants A, B, C (GHz): 2.88115, 0.96418, 0.80564
Dipole moment mu (Debye): 3.1503
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1398.9799
Zero-point vibrational energy (Hartree): 0.121866
Internal energy at 0 K (Hartree): -475.052655
Internal energy at 298.15 K (Hartree): -475.042951
Enthalpy at 298.15 K (Hartree): -475.042007
Free energy at 298.15 K (Hartree): -475.088206
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1593.4248185741
Atomization energy at 298.15 K (kcal/mol): -1601.5554526871
Atomization enthalpy at 298.15 K (kcal/mol): -1610.4453726901
Atomization free energy at 298.15 K (kcal/mol): -1485.7147812511