Molecule SMILES: O=C1OC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.69704, 1.33878, 1.11853
Dipole moment mu (Debye): 4.0812
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.3068
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1013.4574
Zero-point vibrational energy (Hartree): 0.077641
Internal energy at 0 K (Hartree): -472.652467
Internal energy at 298.15 K (Hartree): -472.645631
Enthalpy at 298.15 K (Hartree): -472.644686
Free energy at 298.15 K (Hartree): -472.684046
Heat capacity at 298.15 K (cal/mol K): 25.39
Atomization energy at 0 K (kcal/mol): -1342.9884867101
Atomization energy at 298.15 K (kcal/mol): -1349.364605659
Atomization enthalpy at 298.15 K (kcal/mol): -1355.881914133
Atomization free energy at 298.15 K (kcal/mol): -1259.5279071831