Molecule SMILES: OC12CCC1OC2C#N
Rotational constants A, B, C (GHz): 2.44764, 1.48556, 1.36327
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1016.2586
Zero-point vibrational energy (Hartree): 0.123412
Internal energy at 0 K (Hartree): -437.856534
Internal energy at 298.15 K (Hartree): -437.848308
Enthalpy at 298.15 K (Hartree): -437.847364
Free energy at 298.15 K (Hartree): -437.889718
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1607.0329787481
Atomization energy at 298.15 K (kcal/mol): -1616.091698672
Atomization enthalpy at 298.15 K (kcal/mol): -1624.9816186751
Atomization free energy at 298.15 K (kcal/mol): -1498.0936512941