Molecule SMILES: CC1C2OC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.34901, 1.2574, 1.07678
Dipole moment mu (Debye): 4.3396
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1124.6942
Zero-point vibrational energy (Hartree): 0.123068
Internal energy at 0 K (Hartree): -437.856518
Internal energy at 298.15 K (Hartree): -437.848074
Enthalpy at 298.15 K (Hartree): -437.847129
Free energy at 298.15 K (Hartree): -437.889567
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1607.0229386041
Atomization energy at 298.15 K (kcal/mol): -1615.944861566
Atomization enthalpy at 298.15 K (kcal/mol): -1624.83415406
Atomization free energy at 298.15 K (kcal/mol): -1497.998897435