Molecule SMILES: CN=C(CC#N)OC=O
Rotational constants A, B, C (GHz): 1.92152, 1.37531, 0.89305
Dipole moment mu (Debye): 4.2174
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1273.2611
Zero-point vibrational energy (Hartree): 0.109569
Internal energy at 0 K (Hartree): -453.974192
Internal energy at 298.15 K (Hartree): -453.964487
Enthalpy at 298.15 K (Hartree): -453.963543
Free energy at 298.15 K (Hartree): -454.010348
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1532.260261326
Atomization energy at 298.15 K (kcal/mol): -1539.5017151861
Atomization enthalpy at 298.15 K (kcal/mol): -1547.798639184
Atomization free energy at 298.15 K (kcal/mol): -1431.563264587