Molecule SMILES: C1C(CO1)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.90397, 0.8174, 0.76931
Dipole moment mu (Debye): 5.1975
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1439.6456
Zero-point vibrational energy (Hartree): 0.122967
Internal energy at 0 K (Hartree): -437.883659
Internal energy at 298.15 K (Hartree): -437.87472
Enthalpy at 298.15 K (Hartree): -437.873775
Free energy at 298.15 K (Hartree): -437.919425
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1624.0541603731
Atomization energy at 298.15 K (kcal/mol): -1632.66546638
Atomization enthalpy at 298.15 K (kcal/mol): -1641.554758874
Atomization free energy at 298.15 K (kcal/mol): -1516.735061157