Molecule SMILES: O=C1COC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.43915, 1.6007, 1.42498
Dipole moment mu (Debye): 4.3265
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 953.5706
Zero-point vibrational energy (Hartree): 0.101191
Internal energy at 0 K (Hartree): -436.694714
Internal energy at 298.15 K (Hartree): -436.687379
Enthalpy at 298.15 K (Hartree): -436.686435
Free energy at 298.15 K (Hartree): -436.726928
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1505.832092282
Atomization energy at 298.15 K (kcal/mol): -1513.6728172371
Atomization enthalpy at 298.15 K (kcal/mol): -1521.37674523
Atomization free energy at 298.15 K (kcal/mol): -1409.65504287