Molecule SMILES: NC12COC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.08659, 1.71612, 1.31963
Dipole moment mu (Debye): 6.2543
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1008.6517
Zero-point vibrational energy (Hartree): 0.112204
Internal energy at 0 K (Hartree): -453.892403
Internal energy at 298.15 K (Hartree): -453.884179
Enthalpy at 298.15 K (Hartree): -453.883235
Free energy at 298.15 K (Hartree): -453.925014
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1480.936927725
Atomization energy at 298.15 K (kcal/mol): -1489.107722414
Atomization enthalpy at 298.15 K (kcal/mol): -1497.404646412
Atomization free energy at 298.15 K (kcal/mol): -1378.015411581