Molecule SMILES: NC12COC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.73411, 1.55224, 1.21824
Dipole moment mu (Debye): 5.0532
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1012.4205
Zero-point vibrational energy (Hartree): 0.111618
Internal energy at 0 K (Hartree): -453.889366
Internal energy at 298.15 K (Hartree): -453.881057
Enthalpy at 298.15 K (Hartree): -453.880113
Free energy at 298.15 K (Hartree): -453.921846
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1479.031182892
Atomization energy at 298.15 K (kcal/mol): -1487.148639316
Atomization enthalpy at 298.15 K (kcal/mol): -1495.445563314
Atomization free energy at 298.15 K (kcal/mol): -1376.027463069