Molecule SMILES: CCOC(=O)CC#N
Rotational constants A, B, C (GHz): 8.05611, 0.8924, 0.8156
Dipole moment mu (Debye): 5.6532
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1347.2193
Zero-point vibrational energy (Hartree): 0.116846
Internal energy at 0 K (Hartree): -399.850285
Internal energy at 298.15 K (Hartree): -399.841382
Enthalpy at 298.15 K (Hartree): -399.840438
Free energy at 298.15 K (Hartree): -399.885499
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1506.959725955
Atomization energy at 298.15 K (kcal/mol): -1514.704442033
Atomization enthalpy at 298.15 K (kcal/mol): -1523.00199354
Atomization free energy at 298.15 K (kcal/mol): -1408.421360176