Molecule SMILES: COC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.14437, 1.57769, 1.1642
Dipole moment mu (Debye): 4.3413
Isotropic polarizability alpha (Bohr^3): 55.19
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 991.9639
Zero-point vibrational energy (Hartree): 0.093541
Internal energy at 0 K (Hartree): -435.767068
Internal energy at 298.15 K (Hartree): -435.758515
Enthalpy at 298.15 K (Hartree): -435.757571
Free energy at 298.15 K (Hartree): -435.80097
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1318.4070766531
Atomization energy at 298.15 K (kcal/mol): -1324.593687884
Atomization enthalpy at 298.15 K (kcal/mol): -1331.705247381
Atomization free energy at 298.15 K (kcal/mol): -1232.160357166