Molecule SMILES: CC1(COC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.79331, 1.32533, 1.22928
Dipole moment mu (Debye): 5.2252
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1050.4398
Zero-point vibrational energy (Hartree): 0.100464
Internal energy at 0 K (Hartree): -473.88259
Internal energy at 298.15 K (Hartree): -473.874592
Enthalpy at 298.15 K (Hartree): -473.873648
Free energy at 298.15 K (Hartree): -473.91562
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1487.0501204031
Atomization energy at 298.15 K (kcal/mol): -1494.4741793821
Atomization enthalpy at 298.15 K (kcal/mol): -1502.1781073751
Atomization free energy at 298.15 K (kcal/mol): -1391.1290946631