Molecule SMILES: CC(COC=N)C#N
Rotational constants A, B, C (GHz): 5.85601, 0.89622, 0.80469
Dipole moment mu (Debye): 2.1894
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1352.8229
Zero-point vibrational energy (Hartree): 0.129224
Internal energy at 0 K (Hartree): -379.933672
Internal energy at 298.15 K (Hartree): -379.924576
Enthalpy at 298.15 K (Hartree): -379.923632
Free energy at 298.15 K (Hartree): -379.968863
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1547.0148804431
Atomization energy at 298.15 K (kcal/mol): -1555.527040028
Atomization enthalpy at 298.15 K (kcal/mol): -1564.41758754
Atomization free energy at 298.15 K (kcal/mol): -1441.724517824